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BDBM50243258 (S)-1-(5-phenyl-3-(piperidin-3-ylcarbamoyl)thiophen-2-yl)urea::CHEMBL487273

SMILES: NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccccc1

InChI Key: InChIKey=UXZRCIBKIDILEF-STGVRZAANA-N

Data: 5 IC50  2 EC50

PDB links: 1 PDB ID matches 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 7 hits for monomerid = 50243258   
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
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50243258
PNG
((S)-1-(5-phenyl-3-(piperidin-3-ylcarbamoyl)thiophe...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccccc1 |r|
Show InChI InChI=1/C17H20N4O2S/c18-17(23)21-16-13(15(22)20-12-7-4-8-19-10-12)9-14(24-16)11-5-2-1-3-6-11/h1-3,5-6,9,12,19H,4,7-8,10H2,(H,20,22)(H3,18,21,23)/t12-/s2
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n/an/a>3.16E+4n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 18: 4242-8 (2008)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2-associated protein 1


(Homo sapiens)
BDBM50243258
PNG
((S)-1-(5-phenyl-3-(piperidin-3-ylcarbamoyl)thiophe...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccccc1 |r|
Show InChI InChI=1/C17H20N4O2S/c18-17(23)21-16-13(15(22)20-12-7-4-8-19-10-12)9-14(24-16)11-5-2-1-3-6-11/h1-3,5-6,9,12,19H,4,7-8,10H2,(H,20,22)(H3,18,21,23)/t12-/s2
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n/an/a 5.10E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Cdk1


Bioorg Med Chem Lett 18: 4242-8 (2008)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50243258
PNG
((S)-1-(5-phenyl-3-(piperidin-3-ylcarbamoyl)thiophe...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccccc1 |r|
Show InChI InChI=1/C17H20N4O2S/c18-17(23)21-16-13(15(22)20-12-7-4-8-19-10-12)9-14(24-16)11-5-2-1-3-6-11/h1-3,5-6,9,12,19H,4,7-8,10H2,(H,20,22)(H3,18,21,23)/t12-/s2
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n/an/a 7n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50243258
PNG
((S)-1-(5-phenyl-3-(piperidin-3-ylcarbamoyl)thiophe...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccccc1 |r|
Show InChI InChI=1/C17H20N4O2S/c18-17(23)21-16-13(15(22)20-12-7-4-8-19-10-12)9-14(24-16)11-5-2-1-3-6-11/h1-3,5-6,9,12,19H,4,7-8,10H2,(H,20,22)(H3,18,21,23)/t12-/s2
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n/an/an/an/a 450n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as check point abrogation


J Med Chem 55: 5130-42 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50243258
PNG
((S)-1-(5-phenyl-3-(piperidin-3-ylcarbamoyl)thiophe...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccccc1 |r|
Show InChI InChI=1/C17H20N4O2S/c18-17(23)21-16-13(15(22)20-12-7-4-8-19-10-12)9-14(24-16)11-5-2-1-3-6-11/h1-3,5-6,9,12,19H,4,7-8,10H2,(H,20,22)(H3,18,21,23)/t12-/s2
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n/an/a 7n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CHK1 expressed in insect cells using biotinylaminohexanoyl-KKVSRSGLYRSPMPENLNRPR as substrate after 2 hrs by scintill...


J Med Chem 55: 5130-42 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50243258
PNG
((S)-1-(5-phenyl-3-(piperidin-3-ylcarbamoyl)thiophe...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccccc1 |r|
Show InChI InChI=1/C17H20N4O2S/c18-17(23)21-16-13(15(22)20-12-7-4-8-19-10-12)9-14(24-16)11-5-2-1-3-6-11/h1-3,5-6,9,12,19H,4,7-8,10H2,(H,20,22)(H3,18,21,23)/t12-/s2
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n/an/an/an/a 20n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as abrogation of campothecin induced check point


J Med Chem 55: 5130-42 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50243258
PNG
((S)-1-(5-phenyl-3-(piperidin-3-ylcarbamoyl)thiophe...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccccc1 |r|
Show InChI InChI=1/C17H20N4O2S/c18-17(23)21-16-13(15(22)20-12-7-4-8-19-10-12)9-14(24-16)11-5-2-1-3-6-11/h1-3,5-6,9,12,19H,4,7-8,10H2,(H,20,22)(H3,18,21,23)/t12-/s2
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n/an/a 7n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 22: 2330-7 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)