BDBM50538670 CHEMBL4642579

SMILES: Nc1ncnc2n(nc(Oc3cc(ccn3)C#N)c12)[C@H]1C[C@H](F)C1

InChI Key: InChIKey=USPIAMGRHIPYDO-MGCOHNPYSA-N

Data: 2 IC50  5 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 7 hits for monomerid = 50538670   

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
Protein cereblon/Tyrosine-protein kinase SRC (Homo sapiens (Human))	BDBM50538670 (CHEMBL4642579) Show SMILES Nc1ncnc2n(nc(Oc3cc(ccn3)C#N)c12)[C@H]1C[C@H](F)C1 |r,wU:19.21,wD:21.24,(4.07,-26.23,;4.07,-27.77,;2.74,-28.54,;2.74,-30.08,;4.08,-30.85,;5.42,-30.07,;6.89,-30.54,;7.79,-29.29,;6.87,-28.04,;7.34,-26.58,;8.84,-26.25,;9.3,-24.78,;10.8,-24.45,;11.85,-25.59,;11.38,-27.06,;9.87,-27.39,;11.25,-22.99,;11.72,-21.52,;5.41,-28.53,;7.38,-32,;8.75,-32.69,;8.06,-34.07,;8.55,-35.53,;6.68,-33.38,)| Show InChI InChI=1S/C15H12FN7O/c16-9-4-10(5-9)23-14-12(13(18)20-7-21-14)15(22-23)24-11-3-8(6-17)1-2-19-11/h1-3,7,9-10H,4-5H2,(H2,18,20,21)/t9-,10-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human Src expressed in Escherichia coli BL21 using Abltide peptide as substrate incubated for 20 to 40 mins by ELISA				J Med Chem 63: 6144-6163 (2020)
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50538670 (CHEMBL4642579) Show SMILES Nc1ncnc2n(nc(Oc3cc(ccn3)C#N)c12)[C@H]1C[C@H](F)C1 |r,wU:19.21,wD:21.24,(4.07,-26.23,;4.07,-27.77,;2.74,-28.54,;2.74,-30.08,;4.08,-30.85,;5.42,-30.07,;6.89,-30.54,;7.79,-29.29,;6.87,-28.04,;7.34,-26.58,;8.84,-26.25,;9.3,-24.78,;10.8,-24.45,;11.85,-25.59,;11.38,-27.06,;9.87,-27.39,;11.25,-22.99,;11.72,-21.52,;5.41,-28.53,;7.38,-32,;8.75,-32.69,;8.06,-34.07,;8.55,-35.53,;6.68,-33.38,)| Show InChI InChI=1S/C15H12FN7O/c16-9-4-10(5-9)23-14-12(13(18)20-7-21-14)15(22-23)24-11-3-8(6-17)1-2-19-11/h1-3,7,9-10H,4-5H2,(H2,18,20,21)/t9-,10-	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHOK1 cells by patch-clamp electrophysiology assay				J Med Chem 63: 6144-6163 (2020)
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50538670 (CHEMBL4642579) Show SMILES Nc1ncnc2n(nc(Oc3cc(ccn3)C#N)c12)[C@H]1C[C@H](F)C1 |r,wU:19.21,wD:21.24,(4.07,-26.23,;4.07,-27.77,;2.74,-28.54,;2.74,-30.08,;4.08,-30.85,;5.42,-30.07,;6.89,-30.54,;7.79,-29.29,;6.87,-28.04,;7.34,-26.58,;8.84,-26.25,;9.3,-24.78,;10.8,-24.45,;11.85,-25.59,;11.38,-27.06,;9.87,-27.39,;11.25,-22.99,;11.72,-21.52,;5.41,-28.53,;7.38,-32,;8.75,-32.69,;8.06,-34.07,;8.55,-35.53,;6.68,-33.38,)| Show InChI InChI=1S/C15H12FN7O/c16-9-4-10(5-9)23-14-12(13(18)20-7-21-14)15(22-23)24-11-3-8(6-17)1-2-19-11/h1-3,7,9-10H,4-5H2,(H2,18,20,21)/t9-,10-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	2.08E+4	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate measured after 10 mins by LC-MS/MS analysis				J Med Chem 63: 6144-6163 (2020)
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50538670 (CHEMBL4642579) Show SMILES Nc1ncnc2n(nc(Oc3cc(ccn3)C#N)c12)[C@H]1C[C@H](F)C1 |r,wU:19.21,wD:21.24,(4.07,-26.23,;4.07,-27.77,;2.74,-28.54,;2.74,-30.08,;4.08,-30.85,;5.42,-30.07,;6.89,-30.54,;7.79,-29.29,;6.87,-28.04,;7.34,-26.58,;8.84,-26.25,;9.3,-24.78,;10.8,-24.45,;11.85,-25.59,;11.38,-27.06,;9.87,-27.39,;11.25,-22.99,;11.72,-21.52,;5.41,-28.53,;7.38,-32,;8.75,-32.69,;8.06,-34.07,;8.55,-35.53,;6.68,-33.38,)| Show InChI InChI=1S/C15H12FN7O/c16-9-4-10(5-9)23-14-12(13(18)20-7-21-14)15(22-23)24-11-3-8(6-17)1-2-19-11/h1-3,7,9-10H,4-5H2,(H2,18,20,21)/t9-,10-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	5.00E+4	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 10 mins by LC-MS/MS analysis				J Med Chem 63: 6144-6163 (2020)
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50538670 (CHEMBL4642579) Show SMILES Nc1ncnc2n(nc(Oc3cc(ccn3)C#N)c12)[C@H]1C[C@H](F)C1 |r,wU:19.21,wD:21.24,(4.07,-26.23,;4.07,-27.77,;2.74,-28.54,;2.74,-30.08,;4.08,-30.85,;5.42,-30.07,;6.89,-30.54,;7.79,-29.29,;6.87,-28.04,;7.34,-26.58,;8.84,-26.25,;9.3,-24.78,;10.8,-24.45,;11.85,-25.59,;11.38,-27.06,;9.87,-27.39,;11.25,-22.99,;11.72,-21.52,;5.41,-28.53,;7.38,-32,;8.75,-32.69,;8.06,-34.07,;8.55,-35.53,;6.68,-33.38,)| Show InChI InChI=1S/C15H12FN7O/c16-9-4-10(5-9)23-14-12(13(18)20-7-21-14)15(22-23)24-11-3-8(6-17)1-2-19-11/h1-3,7,9-10H,4-5H2,(H2,18,20,21)/t9-,10-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	5.00E+4	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate measured after 10 mins by LC-MS/MS analysis				J Med Chem 63: 6144-6163 (2020)
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50538670 (CHEMBL4642579) Show SMILES Nc1ncnc2n(nc(Oc3cc(ccn3)C#N)c12)[C@H]1C[C@H](F)C1 |r,wU:19.21,wD:21.24,(4.07,-26.23,;4.07,-27.77,;2.74,-28.54,;2.74,-30.08,;4.08,-30.85,;5.42,-30.07,;6.89,-30.54,;7.79,-29.29,;6.87,-28.04,;7.34,-26.58,;8.84,-26.25,;9.3,-24.78,;10.8,-24.45,;11.85,-25.59,;11.38,-27.06,;9.87,-27.39,;11.25,-22.99,;11.72,-21.52,;5.41,-28.53,;7.38,-32,;8.75,-32.69,;8.06,-34.07,;8.55,-35.53,;6.68,-33.38,)| Show InChI InChI=1S/C15H12FN7O/c16-9-4-10(5-9)23-14-12(13(18)20-7-21-14)15(22-23)24-11-3-8(6-17)1-2-19-11/h1-3,7,9-10H,4-5H2,(H2,18,20,21)/t9-,10-	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	5.00E+4	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate measured after 10 mins by LC-MS/MS analysis				J Med Chem 63: 6144-6163 (2020)
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50538670 (CHEMBL4642579) Show SMILES Nc1ncnc2n(nc(Oc3cc(ccn3)C#N)c12)[C@H]1C[C@H](F)C1 |r,wU:19.21,wD:21.24,(4.07,-26.23,;4.07,-27.77,;2.74,-28.54,;2.74,-30.08,;4.08,-30.85,;5.42,-30.07,;6.89,-30.54,;7.79,-29.29,;6.87,-28.04,;7.34,-26.58,;8.84,-26.25,;9.3,-24.78,;10.8,-24.45,;11.85,-25.59,;11.38,-27.06,;9.87,-27.39,;11.25,-22.99,;11.72,-21.52,;5.41,-28.53,;7.38,-32,;8.75,-32.69,;8.06,-34.07,;8.55,-35.53,;6.68,-33.38,)| Show InChI InChI=1S/C15H12FN7O/c16-9-4-10(5-9)23-14-12(13(18)20-7-21-14)15(22-23)24-11-3-8(6-17)1-2-19-11/h1-3,7,9-10H,4-5H2,(H2,18,20,21)/t9-,10-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	5.00E+4	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate measured after 10 mins by LC-MS/MS analysis				J Med Chem 63: 6144-6163 (2020)
					More data for this Ligand-Target Pair