BDBM50341408 CHEMBL4166594

SMILES: CNc1nc(C)c2cc(cc(OC3CCOCC3)c2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2F)c1

InChI Key: InChIKey=IEDGFXCUFJCEAP-UHFFFAOYSA-N

Data: 13 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 13 hits for monomerid = 50341408   

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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Homo sapiens (Human))	BDBM50341408 (CHEMBL4166594) Show SMILES CNc1nc(C)c2cc(cc(OC3CCOCC3)c2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2F)c1 Show InChI InChI=1S/C27H27F2N5O5S/c1-15-20-10-16(12-23(25(20)33-27(30-2)32-15)39-19-6-8-38-9-7-19)17-11-22(26(37-3)31-14-17)34-40(35,36)24-5-4-18(28)13-21(24)29/h4-5,10-14,19,34H,6-9H2,1-3H3,(H,30,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.350	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate by ADP-Glo assay				J Med Chem 61: 6087-6109 (2018) Article DOI: 10.1021/acs.jmedchem.8b00416 BindingDB Entry DOI: 10.7270/Q28K7CNP
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50341408 (CHEMBL4166594) Show SMILES CNc1nc(C)c2cc(cc(OC3CCOCC3)c2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2F)c1 Show InChI InChI=1S/C27H27F2N5O5S/c1-15-20-10-16(12-23(25(20)33-27(30-2)32-15)39-19-6-8-38-9-7-19)17-11-22(26(37-3)31-14-17)34-40(35,36)24-5-4-18(28)13-21(24)29/h4-5,10-14,19,34H,6-9H2,1-3H3,(H,30,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes assessed as reduction in 1-Hydroxymidazolam formation using midazolam as substrate after 10 to 20 mins...				J Med Chem 61: 6087-6109 (2018) Article DOI: 10.1021/acs.jmedchem.8b00416 BindingDB Entry DOI: 10.7270/Q28K7CNP
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50341408 (CHEMBL4166594) Show SMILES CNc1nc(C)c2cc(cc(OC3CCOCC3)c2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2F)c1 Show InChI InChI=1S/C27H27F2N5O5S/c1-15-20-10-16(12-23(25(20)33-27(30-2)32-15)39-19-6-8-38-9-7-19)17-11-22(26(37-3)31-14-17)34-40(35,36)24-5-4-18(28)13-21(24)29/h4-5,10-14,19,34H,6-9H2,1-3H3,(H,30,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes assessed as reduction in 4-Hydroxymephenytoinn formation using mephenytoin as substrate after 10 to 2...				J Med Chem 61: 6087-6109 (2018) Article DOI: 10.1021/acs.jmedchem.8b00416 BindingDB Entry DOI: 10.7270/Q28K7CNP
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM50341408 (CHEMBL4166594) Show SMILES CNc1nc(C)c2cc(cc(OC3CCOCC3)c2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2F)c1 Show InChI InChI=1S/C27H27F2N5O5S/c1-15-20-10-16(12-23(25(20)33-27(30-2)32-15)39-19-6-8-38-9-7-19)17-11-22(26(37-3)31-14-17)34-40(35,36)24-5-4-18(28)13-21(24)29/h4-5,10-14,19,34H,6-9H2,1-3H3,(H,30,32,33)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of AKT1 (unknown origin) using FAM-labeled peptide as substrate by mobility shift assay				J Med Chem 61: 6087-6109 (2018) Article DOI: 10.1021/acs.jmedchem.8b00416 BindingDB Entry DOI: 10.7270/Q28K7CNP
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50341408 (CHEMBL4166594) Show SMILES CNc1nc(C)c2cc(cc(OC3CCOCC3)c2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2F)c1 Show InChI InChI=1S/C27H27F2N5O5S/c1-15-20-10-16(12-23(25(20)33-27(30-2)32-15)39-19-6-8-38-9-7-19)17-11-22(26(37-3)31-14-17)34-40(35,36)24-5-4-18(28)13-21(24)29/h4-5,10-14,19,34H,6-9H2,1-3H3,(H,30,32,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes assessed as reduction in acetaminophen formation using phenacetin as substrate after 10 to 20 mins in ...				J Med Chem 61: 6087-6109 (2018) Article DOI: 10.1021/acs.jmedchem.8b00416 BindingDB Entry DOI: 10.7270/Q28K7CNP
					More data for this Ligand-Target Pair
Cytochrome P450 2E1 (Homo sapiens (Human))	BDBM50341408 (CHEMBL4166594) Show SMILES CNc1nc(C)c2cc(cc(OC3CCOCC3)c2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2F)c1 Show InChI InChI=1S/C27H27F2N5O5S/c1-15-20-10-16(12-23(25(20)33-27(30-2)32-15)39-19-6-8-38-9-7-19)17-11-22(26(37-3)31-14-17)34-40(35,36)24-5-4-18(28)13-21(24)29/h4-5,10-14,19,34H,6-9H2,1-3H3,(H,30,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of CYP2E1 in human liver microsomes assessed as reduction in 6-Hydroxychlorzoxazone formation using chlorzoxazone as substrate after 10 to...				J Med Chem 61: 6087-6109 (2018) Article DOI: 10.1021/acs.jmedchem.8b00416 BindingDB Entry DOI: 10.7270/Q28K7CNP
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM50341408 (CHEMBL4166594) Show SMILES CNc1nc(C)c2cc(cc(OC3CCOCC3)c2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2F)c1 Show InChI InChI=1S/C27H27F2N5O5S/c1-15-20-10-16(12-23(25(20)33-27(30-2)32-15)39-19-6-8-38-9-7-19)17-11-22(26(37-3)31-14-17)34-40(35,36)24-5-4-18(28)13-21(24)29/h4-5,10-14,19,34H,6-9H2,1-3H3,(H,30,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide as substrate after 30 mins by Lance Ultra assay				J Med Chem 61: 6087-6109 (2018) Article DOI: 10.1021/acs.jmedchem.8b00416 BindingDB Entry DOI: 10.7270/Q28K7CNP
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (Homo sapiens (Human))	BDBM50341408 (CHEMBL4166594) Show SMILES CNc1nc(C)c2cc(cc(OC3CCOCC3)c2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2F)c1 Show InChI InChI=1S/C27H27F2N5O5S/c1-15-20-10-16(12-23(25(20)33-27(30-2)32-15)39-19-6-8-38-9-7-19)17-11-22(26(37-3)31-14-17)34-40(35,36)24-5-4-18(28)13-21(24)29/h4-5,10-14,19,34H,6-9H2,1-3H3,(H,30,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate by ADP-Glo assay				J Med Chem 61: 6087-6109 (2018) Article DOI: 10.1021/acs.jmedchem.8b00416 BindingDB Entry DOI: 10.7270/Q28K7CNP
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50341408 (CHEMBL4166594) Show SMILES CNc1nc(C)c2cc(cc(OC3CCOCC3)c2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2F)c1 Show InChI InChI=1S/C27H27F2N5O5S/c1-15-20-10-16(12-23(25(20)33-27(30-2)32-15)39-19-6-8-38-9-7-19)17-11-22(26(37-3)31-14-17)34-40(35,36)24-5-4-18(28)13-21(24)29/h4-5,10-14,19,34H,6-9H2,1-3H3,(H,30,32,33)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO cell membranes by patch clamp method				J Med Chem 61: 6087-6109 (2018) Article DOI: 10.1021/acs.jmedchem.8b00416 BindingDB Entry DOI: 10.7270/Q28K7CNP
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50341408 (CHEMBL4166594) Show SMILES CNc1nc(C)c2cc(cc(OC3CCOCC3)c2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2F)c1 Show InChI InChI=1S/C27H27F2N5O5S/c1-15-20-10-16(12-23(25(20)33-27(30-2)32-15)39-19-6-8-38-9-7-19)17-11-22(26(37-3)31-14-17)34-40(35,36)24-5-4-18(28)13-21(24)29/h4-5,10-14,19,34H,6-9H2,1-3H3,(H,30,32,33)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes assessed as reduction in dextrophan formation using detromethorphann as substrate after 10 to 20 mins ...				J Med Chem 61: 6087-6109 (2018) Article DOI: 10.1021/acs.jmedchem.8b00416 BindingDB Entry DOI: 10.7270/Q28K7CNP
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50341408 (CHEMBL4166594) Show SMILES CNc1nc(C)c2cc(cc(OC3CCOCC3)c2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2F)c1 Show InChI InChI=1S/C27H27F2N5O5S/c1-15-20-10-16(12-23(25(20)33-27(30-2)32-15)39-19-6-8-38-9-7-19)17-11-22(26(37-3)31-14-17)34-40(35,36)24-5-4-18(28)13-21(24)29/h4-5,10-14,19,34H,6-9H2,1-3H3,(H,30,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes assessed as reduction in 4-Hydroxydiclofenac formation using diclofenac as substrate after 10 to 20 mi...				J Med Chem 61: 6087-6109 (2018) Article DOI: 10.1021/acs.jmedchem.8b00416 BindingDB Entry DOI: 10.7270/Q28K7CNP
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Homo sapiens (Human))	BDBM50341408 (CHEMBL4166594) Show SMILES CNc1nc(C)c2cc(cc(OC3CCOCC3)c2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2F)c1 Show InChI InChI=1S/C27H27F2N5O5S/c1-15-20-10-16(12-23(25(20)33-27(30-2)32-15)39-19-6-8-38-9-7-19)17-11-22(26(37-3)31-14-17)34-40(35,36)24-5-4-18(28)13-21(24)29/h4-5,10-14,19,34H,6-9H2,1-3H3,(H,30,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate by ADP-Glo assay				J Med Chem 61: 6087-6109 (2018) Article DOI: 10.1021/acs.jmedchem.8b00416 BindingDB Entry DOI: 10.7270/Q28K7CNP
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50341408 (CHEMBL4166594) Show SMILES CNc1nc(C)c2cc(cc(OC3CCOCC3)c2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2F)c1 Show InChI InChI=1S/C27H27F2N5O5S/c1-15-20-10-16(12-23(25(20)33-27(30-2)32-15)39-19-6-8-38-9-7-19)17-11-22(26(37-3)31-14-17)34-40(35,36)24-5-4-18(28)13-21(24)29/h4-5,10-14,19,34H,6-9H2,1-3H3,(H,30,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay				J Med Chem 61: 6087-6109 (2018) Article DOI: 10.1021/acs.jmedchem.8b00416 BindingDB Entry DOI: 10.7270/Q28K7CNP
					More data for this Ligand-Target Pair