BDBM50192024 CHEMBL3941520::US10239870, Example 187

SMILES: Cc1nc(ccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C)C(N)=O

InChI Key: InChIKey=WEEBXSDEOQNZPK-NLFFAJNJSA-N

Data: 8 KI  6 IC50

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 14 hits for monomerid = 50192024   

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
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50192024 (CHEMBL3941520 | US10239870, Example 187) Show SMILES Cc1nc(ccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C)C(N)=O |r| Show InChI InChI=1S/C26H29F3N6OS/c1-16-19(8-9-21(31-16)22(30)36)23-32-33-24(34(23)2)37-13-3-11-35-12-10-25(15-35)14-20(25)17-4-6-18(7-5-17)26(27,28)29/h4-9,20H,3,10-15H2,1-2H3,(H2,30,36)/t20-,25+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.676	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Antagonist activity at human dopamine D3 receptor expressed in CHO cell membranes after 90 mins in presence of quinelorane by [35S]-GTPgammaS binding...				J Med Chem 59: 8549-76 (2016) BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Rattus norvegicus (Rat))	BDBM50192024 (CHEMBL3941520 | US10239870, Example 187) Show SMILES Cc1nc(ccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C)C(N)=O |r| Show InChI InChI=1S/C26H29F3N6OS/c1-16-19(8-9-21(31-16)22(30)36)23-32-33-24(34(23)2)37-13-3-11-35-12-10-25(15-35)14-20(25)17-4-6-18(7-5-17)26(27,28)29/h4-9,20H,3,10-15H2,1-2H3,(H2,30,36)/t20-,25+/m1/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	1.26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology					Assay Description [125I]-7OH-PIPAT Binding Assay at rat native D3 receptor on membranes from rat ventral striatum. Homogenates from frozen rat brain ventral striatum (...				J Med Chem 51: 2816-32 (2008) BindingDB Entry DOI: 10.7270/Q2HT2RNX
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50192024 (CHEMBL3941520 | US10239870, Example 187) Show SMILES Cc1nc(ccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C)C(N)=O |r| Show InChI InChI=1S/C26H29F3N6OS/c1-16-19(8-9-21(31-16)22(30)36)23-32-33-24(34(23)2)37-13-3-11-35-12-10-25(15-35)14-20(25)17-4-6-18(7-5-17)26(27,28)29/h4-9,20H,3,10-15H2,1-2H3,(H2,30,36)/t20-,25+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting				J Med Chem 59: 8549-76 (2016) BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50192024 (CHEMBL3941520 | US10239870, Example 187) Show SMILES Cc1nc(ccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C)C(N)=O |r| Show InChI InChI=1S/C26H29F3N6OS/c1-16-19(8-9-21(31-16)22(30)36)23-32-33-24(34(23)2)37-13-3-11-35-12-10-25(15-35)14-20(25)17-4-6-18(7-5-17)26(27,28)29/h4-9,20H,3,10-15H2,1-2H3,(H2,30,36)/t20-,25+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	186	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Activity at human muscarinic acetylcholine receptor M3 transfected in CHO-K1 cells assessed as intracellular calcium levels in presence of acetylchol...				J Med Chem 59: 8549-76 (2016) BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50192024 (CHEMBL3941520 | US10239870, Example 187) Show SMILES Cc1nc(ccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C)C(N)=O |r| Show InChI InChI=1S/C26H29F3N6OS/c1-16-19(8-9-21(31-16)22(30)36)23-32-33-24(34(23)2)37-13-3-11-35-12-10-25(15-35)14-20(25)17-4-6-18(7-5-17)26(27,28)29/h4-9,20H,3,10-15H2,1-2H3,(H2,30,36)/t20-,25+/m1/s1	UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	513	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Activity at human muscarinic acetylcholine receptor M1 transfected in CHO-K1 cells assessed as intracellular calcium levels in presence of acetylchol...				J Med Chem 59: 8549-76 (2016) BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
Dopamine D2 S receptor (Homo sapiens (Human))	BDBM50192024 (CHEMBL3941520 | US10239870, Example 187) Show SMILES Cc1nc(ccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C)C(N)=O |r| Show InChI InChI=1S/C26H29F3N6OS/c1-16-19(8-9-21(31-16)22(30)36)23-32-33-24(34(23)2)37-13-3-11-35-12-10-25(15-35)14-20(25)17-4-6-18(7-5-17)26(27,28)29/h4-9,20H,3,10-15H2,1-2H3,(H2,30,36)/t20-,25+/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology					Assay Description CHO cells stably expressing human dopamine receptor type 2, long variant (hD2L), coupled to Gα16 protein (CHO-Gα16-hD2L) were re-suspended ...				J Med Chem 51: 2816-32 (2008) BindingDB Entry DOI: 10.7270/Q2HT2RNX
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50192024 (CHEMBL3941520 | US10239870, Example 187) Show SMILES Cc1nc(ccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C)C(N)=O |r| Show InChI InChI=1S/C26H29F3N6OS/c1-16-19(8-9-21(31-16)22(30)36)23-32-33-24(34(23)2)37-13-3-11-35-12-10-25(15-35)14-20(25)17-4-6-18(7-5-17)26(27,28)29/h4-9,20H,3,10-15H2,1-2H3,(H2,30,36)/t20-,25+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.15E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...				J Med Chem 59: 8549-76 (2016) BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50192024 (CHEMBL3941520 | US10239870, Example 187) Show SMILES Cc1nc(ccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C)C(N)=O |r| Show InChI InChI=1S/C26H29F3N6OS/c1-16-19(8-9-21(31-16)22(30)36)23-32-33-24(34(23)2)37-13-3-11-35-12-10-25(15-35)14-20(25)17-4-6-18(7-5-17)26(27,28)29/h4-9,20H,3,10-15H2,1-2H3,(H2,30,36)/t20-,25+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.09E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Antagonist activity at human dopamine D2L receptor expressed in CHO cells coexpressing Galpha16 assessed as inhibition of dopamine-induced Ca2+ stimu...				J Med Chem 59: 8549-76 (2016) BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50192024 (CHEMBL3941520 | US10239870, Example 187) Show SMILES Cc1nc(ccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C)C(N)=O |r| Show InChI InChI=1S/C26H29F3N6OS/c1-16-19(8-9-21(31-16)22(30)36)23-32-33-24(34(23)2)37-13-3-11-35-12-10-25(15-35)14-20(25)17-4-6-18(7-5-17)26(27,28)29/h4-9,20H,3,10-15H2,1-2H3,(H2,30,36)/t20-,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Inhibition of human CYP2C19 expressed in microsomes using BMC as substrate after 10 mins by P450 cypex assay				J Med Chem 59: 8549-76 (2016) BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50192024 (CHEMBL3941520 | US10239870, Example 187) Show SMILES Cc1nc(ccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C)C(N)=O |r| Show InChI InChI=1S/C26H29F3N6OS/c1-16-19(8-9-21(31-16)22(30)36)23-32-33-24(34(23)2)37-13-3-11-35-12-10-25(15-35)14-20(25)17-4-6-18(7-5-17)26(27,28)29/h4-9,20H,3,10-15H2,1-2H3,(H2,30,36)/t20-,25+/m1/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.75E+3	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Inhibition of human ERG transfected in HEK293 cells assessed as reduction in tail current by patch clamp assay				J Med Chem 59: 8549-76 (2016) BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50192024 (CHEMBL3941520 | US10239870, Example 187) Show SMILES Cc1nc(ccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C)C(N)=O |r| Show InChI InChI=1S/C26H29F3N6OS/c1-16-19(8-9-21(31-16)22(30)36)23-32-33-24(34(23)2)37-13-3-11-35-12-10-25(15-35)14-20(25)17-4-6-18(7-5-17)26(27,28)29/h4-9,20H,3,10-15H2,1-2H3,(H2,30,36)/t20-,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 expressed in microsomes using DEF as substrate after 10 mins by P450 cypex assay				J Med Chem 59: 8549-76 (2016) BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50192024 (CHEMBL3941520 | US10239870, Example 187) Show SMILES Cc1nc(ccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C)C(N)=O |r| Show InChI InChI=1S/C26H29F3N6OS/c1-16-19(8-9-21(31-16)22(30)36)23-32-33-24(34(23)2)37-13-3-11-35-12-10-25(15-35)14-20(25)17-4-6-18(7-5-17)26(27,28)29/h4-9,20H,3,10-15H2,1-2H3,(H2,30,36)/t20-,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Inhibition of human CYP1A2 expressed in microsomes using ER as substrate after 10 mins by P450 cypex assay				J Med Chem 59: 8549-76 (2016) BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50192024 (CHEMBL3941520 | US10239870, Example 187) Show SMILES Cc1nc(ccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C)C(N)=O |r| Show InChI InChI=1S/C26H29F3N6OS/c1-16-19(8-9-21(31-16)22(30)36)23-32-33-24(34(23)2)37-13-3-11-35-12-10-25(15-35)14-20(25)17-4-6-18(7-5-17)26(27,28)29/h4-9,20H,3,10-15H2,1-2H3,(H2,30,36)/t20-,25+/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 expressed in microsomes using MMC as substrate after 10 mins by P450 cypex assay				J Med Chem 59: 8549-76 (2016) BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50192024 (CHEMBL3941520 | US10239870, Example 187) Show SMILES Cc1nc(ccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C)C(N)=O |r| Show InChI InChI=1S/C26H29F3N6OS/c1-16-19(8-9-21(31-16)22(30)36)23-32-33-24(34(23)2)37-13-3-11-35-12-10-25(15-35)14-20(25)17-4-6-18(7-5-17)26(27,28)29/h4-9,20H,3,10-15H2,1-2H3,(H2,30,36)/t20-,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Inhibition of human CYP2C9 expressed in microsomes using FCA as substrate after 10 mins by P450 cypex assay				J Med Chem 59: 8549-76 (2016) BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair