BDBM50242824 (S)-1-(5-(4-fluorophenyl)-3-(piperidin-3-ylcarbamoyl)thiophen-2-yl)urea::CHEMBL2070701::CHEMBL516784

SMILES: NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(F)cc1

InChI Key: InChIKey=OCLKNWCGOVQNMO-LBPRGKRZSA-N

Data: 3 IC50  2 EC50

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 5 hits for monomerid = 50242824   

Target/Host (Institution)	Ligand	Target/Host 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	pH	Temp °C
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50242824 ((S)-1-(5-(4-fluorophenyl)-3-(piperidin-3-ylcarbamo...) Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(F)cc1 |r| Show InChI InChI=1S/C17H19FN4O2S/c18-11-5-3-10(4-6-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-2-1-7-20-9-12/h3-6,8,12,20H,1-2,7,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	600	n/a	n/a	n/a	n/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) Article DOI: 10.1021/jm300025r BindingDB Entry DOI: 10.7270/Q2RV0PR6
					More data for this Ligand-Target Pair				3D Structure (docked)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50242824 ((S)-1-(5-(4-fluorophenyl)-3-(piperidin-3-ylcarbamo...) Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(F)cc1 |r| Show InChI InChI=1S/C17H19FN4O2S/c18-11-5-3-10(4-6-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-2-1-7-20-9-12/h3-6,8,12,20H,1-2,7,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	30	n/a	n/a	n/a	n/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) Article DOI: 10.1021/jm300025r BindingDB Entry DOI: 10.7270/Q2RV0PR6
					More data for this Ligand-Target Pair				3D Structure (docked)
Cyclin-dependent kinase 2-associated protein 1 (Homo sapiens (Human))	BDBM50242824 ((S)-1-(5-(4-fluorophenyl)-3-(piperidin-3-ylcarbamo...) Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(F)cc1 |r| Show InChI InChI=1S/C17H19FN4O2S/c18-11-5-3-10(4-6-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-2-1-7-20-9-12/h3-6,8,12,20H,1-2,7,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Cdk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50242824 ((S)-1-(5-(4-fluorophenyl)-3-(piperidin-3-ylcarbamo...) Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(F)cc1 |r| Show InChI InChI=1S/C17H19FN4O2S/c18-11-5-3-10(4-6-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-2-1-7-20-9-12/h3-6,8,12,20H,1-2,7,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair				3D Structure (docked)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50242824 ((S)-1-(5-(4-fluorophenyl)-3-(piperidin-3-ylcarbamo...) Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(F)cc1 |r| Show InChI InChI=1S/C17H19FN4O2S/c18-11-5-3-10(4-6-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-2-1-7-20-9-12/h3-6,8,12,20H,1-2,7,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1021/jm300025r BindingDB Entry DOI: 10.7270/Q2RV0PR6
					More data for this Ligand-Target Pair				3D Structure (docked)