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BDBM50041457 4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol::AMODIAQUINE::CHEMBL682

SMILES: CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O

InChI Key: InChIKey=OVCDSSHSILBFBN-UHFFFAOYSA-N

Data: 1 KI  25 IC50  1 Kd

PDB links: 3 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 27 hits for monomerid = 50041457   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Histamine N-methyltransferase


(Homo sapiens)
BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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19n/an/an/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Inhibition of histamine N-methyltransferase by radiochemical assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Tongji University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using tolbutamide substrate by LC-MS/MS method


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 2.70E+3n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C8


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 6.20E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 6.10E+3n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 2.40E+3n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human cloned ERG


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 2.80E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 using N-N,diethyl-formamide as substrate


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 using phenylpiperazinylmethylbenzylresofurin as substrate


Citation and Details
More data for this
Ligand-Target Pair
Phosphoehtnaolamine Methyltransferases 1 (PMT1)


(Caenorhabditis elegans)
BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 3.40E+6n/an/an/an/a8.025



Washington University



Assay Description
A radiochemical assay was used to measure enzymatic activity.


Citation and Details
More data for this
Ligand-Target Pair
Phosphoehtnaolamine Methyltransferases 2 (PMT2)


(Caenorhabditis elegans)
BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 3.10E+6n/an/an/an/a8.025



Washington University



Assay Description
A radiochemical assay was used to measure enzymatic activity.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 2.80E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using DEF substrate


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using PPR substrate


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 1.50E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 6.10E+3n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 2.70E+3n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C8


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 6.20E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 8.50E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


Citation and Details
More data for this
Ligand-Target Pair
Phosphoethanolamine N-methyltransferase


(Plasmodium falciparum)
BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 1.35E+6n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum phosphoethanolamine methyltransferase using phospethanolamine as substrate by radiochemical assay in presence of ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histidine-rich protein


(Plasmodium falciparum)
BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 1.67E+5n/an/an/an/an/an/a



Kyoto Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Tween 20-induced beta-hematin formation by colorimetric assay


Citation and Details
More data for this
Ligand-Target Pair
Heparanase


(Homo sapiens)
BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/an/a 5.26E+4n/an/an/an/an/a



Structural Biochemistry Laboratory, Centro de Investigaci�n Pr�ncipe Felipe, 46012 Valencia, Spain. rgozalbes@cipf.es

Curated by ChEMBL


Assay Description
Binding affinity to recombinant heparanase catalytic stie (unknown origin) expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assa...


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Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Tongji University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone substrate by LC-MS/MS method


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More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 4.10E+4n/an/an/an/an/an/a



Tongji University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin substrate by LC-MS/MS method


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Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Tongji University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using omeprazole substrate by LC-MS/MS method


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Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 640n/an/an/an/an/an/a



Tongji University

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using bufuralol substrate by LC-MS/MS method


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More data for this
Ligand-Target Pair
Cytochrome P450 2J2


(Homo sapiens (Human))
BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 990n/an/an/an/an/an/a



Tongji University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2J2 assessed as reduction in astemizole O-demethylation by LC-MS/MS method


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Ligand-Target Pair
Histidine-rich protein


(Plasmodium falciparum)
BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 7.90E+8n/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of beta-hematin formation by BHIA assay


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 1.50E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


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Ligand-Target Pair