lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccn3ncnc3c2)c(F)c1
InChIKey: YQZRXRDKNNOEBQ-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as terfenadine hydroxylation after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.36, ALogP 2.15, HBA 8, HBD 0, PSA 90.44, QED 0.54
Compound (SMILES): Cc1ccc(CC(CCCSc2ccc(CNCCCP(=O)(O)O)cc2)c2cccc(Cl)c2)cc1C
InChIKey: HPFWBDIEYOHZTC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Modulation of human S1P1 receptor assessed as increase in agonist-induced [35S]GTPgamma binding after 30 mins by cell-based beta counting analysis
Measurement: EC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 546.11, ALogP 7.51, HBA 3, HBD 3, PSA 69.56, QED 0.11
Compound (SMILES): Cc1ccc(CC(CCCSc2ccc(CNCCCP(=O)(O)O)cc2)c2cc(F)cc(F)c2)cc1C
InChIKey: RTLDMXLBQDYSBI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Modulation of human S1P1 receptor assessed as increase in agonist-induced [35S]GTPgamma binding after 30 mins by cell-based beta counting analysis
Measurement: EC50 = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 547.65, ALogP 7.14, HBA 3, HBD 3, PSA 69.56, QED 0.11
Compound (SMILES): Cc1ccc(CC(CCC[S+]([O-])c2ccc(CNCCC(=O)O)cc2)c2cccc(Cl)c2)cc1C
InChIKey: RRBWEEUTPFHVOK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Modulation of human S1P1 receptor assessed as increase in agonist-induced [35S]GTPgamma binding after 30 mins by cell-based beta counting analysis
Measurement: EC50 = 81.74 nM (pChEMBL 7.090000152587891)
Descriptors: MW 512.12, ALogP 6.44, HBA 3, HBD 2, PSA 72.39, QED 0.2
Compound (SMILES): FC(F)(F)c1c(CCc2ccccc2)n2c3c(cccc13)OCC2
InChIKey: FZBIFJDVJQDOQI-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG5
Assay: Inhibition of mouse endothelial lipase using PLAi as substrate measured for 30 mins by cell-based fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 331.34, ALogP 4.84, HBA 2, HBD 0, PSA 14.16, QED 0.67
Compound (SMILES): FC(F)(F)c1c(CCCc2ccccc2)n2c3c(cccc13)SCC2
InChIKey: QIQQQLMUWGWFFL-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG5
Assay: Inhibition of mouse endothelial lipase using PLAi as substrate measured for 30 mins by cell-based fluorescence assay
Measurement: IC50 = 33335 nM (pChEMBL 4.480000019073486)
Descriptors: MW 361.43, ALogP 5.94, HBA 2, HBD 0, PSA 4.93, QED 0.56
Compound (SMILES): COc1cc2c3c(c1)c(C(F)(F)F)c(CCc1ccccc1)n3CCC2
InChIKey: MXODNNNPSJJTNP-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG5
Assay: Inhibition of mouse endothelial lipase using PLAi as substrate measured for 30 mins by cell-based fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 359.39, ALogP 5.4, HBA 2, HBD 0, PSA 14.16, QED 0.61
Compound (SMILES): Nc1cc2c3c(c1)c(C(F)(F)F)c(CCCc1ccccc1)n3CCC2
InChIKey: NYYFMHVIESESQY-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG5
Assay: Inhibition of mouse endothelial lipase using PLAi as substrate measured for 30 mins by cell-based fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 358.41, ALogP 5.36, HBA 2, HBD 1, PSA 30.95, QED 0.63
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)cc3)cnc12
InChIKey: MBNNXCKHRKSGSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 435.3, ALogP 3.71, HBA 6, HBD 3, PSA 126.65, QED 0.45
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3)cnc12
InChIKey: RTERCHJCWXQPSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 435.3, ALogP 3.71, HBA 6, HBD 3, PSA 126.65, QED 0.45
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)c(F)c3)cnc12
InChIKey: UUXHNNPPTMJKAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 436.83, ALogP 3.33, HBA 6, HBD 3, PSA 126.65, QED 0.45
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)c(F)c3)cnc12
InChIKey: XULSDVPRNXYOBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 (S61 to L431, S422D) expressed in human U20S cells assessed as inhibition of GSK3beta phosphorylation after 6 hrs by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 453.29, ALogP 3.85, HBA 6, HBD 3, PSA 126.65, QED 0.43
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)cnc12
InChIKey: JTEZPYCVHLQJEA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 (S61 to L431, S422D) expressed in human U20S cells assessed as inhibition of GSK3beta phosphorylation after 6 hrs by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 417.85, ALogP 3.92, HBA 5, HBD 2, PSA 100.63, QED 0.52
Compound (SMILES): Cc1ccc(C#N)c(S(=O)(=O)Nc2ccc(-c3cnc4c(C)n[nH]c4n3)cc2)c1
InChIKey: BJRYMGKNXLWDQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 (S61 to L431, S422D) expressed in human U20S cells assessed as inhibition of GSK3beta phosphorylation after 6 hrs by fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 404.46, ALogP 3.31, HBA 6, HBD 2, PSA 124.42, QED 0.54
Compound (SMILES): Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3cnc4c(C)n[nH]c4n3)cc2)c1
InChIKey: DGQPIYWVZMLYAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 (S61 to L431, S422D) expressed in human U20S cells assessed as inhibition of GSK3beta phosphorylation after 6 hrs by fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 397.44, ALogP 3.58, HBA 5, HBD 2, PSA 100.63, QED 0.55
Compound (SMILES): COc1ccc(Cl)c(S(=O)(=O)Nc2ccc(-c3cnc4c(C)n[nH]c4n3)cc2)c1
InChIKey: LQOIAHRPEWFITJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 429.89, ALogP 3.79, HBA 6, HBD 2, PSA 109.86, QED 0.5
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)cnc12
InChIKey: DDKHTWASHUKHLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 (S61 to L431, S422D) expressed in human U20S cells assessed as inhibition of GSK3beta phosphorylation after 6 hrs by fluorescence assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 418.84, ALogP 3.2, HBA 6, HBD 3, PSA 126.65, QED 0.47
Compound (SMILES): COc1ccc(-c2nc(Nc3ccccc3)c3ccccc3n2)cc1OC
InChIKey: WIBHNHLORNKGTP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A accumulation treated 30 mins before pheophorbide A addition measured up to 120 mins by flow cytometry
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 357.41, ALogP 5.06, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(Br)c3)c3ccccc3n2)cc1OC
InChIKey: FMKANKXZEZVIRT-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human 2008 cells assessed as Calcein AM accumulation treated 30 mins before Calcein AM addition measured up to 90 mins by fluorescence assay
Measurement: IC50 = 14090 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.31, ALogP 5.82, HBA 5, HBD 1, PSA 56.27, QED 0.43
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(OC)c(OC)c3)nc3ccccc23)cc1OC
InChIKey: NPEXIJINZNZJDD-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human 2008 cells assessed as Calcein AM accumulation treated 30 mins before Calcein AM addition measured up to 90 mins by fluorescence assay
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 417.47, ALogP 5.07, HBA 7, HBD 1, PSA 74.73, QED 0.45
Compound (SMILES): COc1ccc(-c2nc(Nc3ccccc3[N+](=O)[O-])c3ccccc3n2)cc1OC
InChIKey: LXMIWGRRTWWTEP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A accumulation treated 30 mins before pheophorbide A addition measured up to 120 mins by flow cytometry
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 402.41, ALogP 4.97, HBA 7, HBD 1, PSA 99.41, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc([N+](=O)[O-])c3)c3ccccc3n2)cc1OC
InChIKey: GREUUZTVKZZOGK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 in human doxorubicin-resistant A2780adr cells assessed as Calcein AM accumulation treated 30 mins before Calcein AM addition measured up to 90 mins by fluorescence assay
Measurement: IC50 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 402.41, ALogP 4.97, HBA 7, HBD 1, PSA 99.41, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1OC
InChIKey: IEQRCWORKDNNAK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A accumulation treated 30 mins before pheophorbide A addition measured up to 120 mins by flow cytometry
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 402.41, ALogP 4.97, HBA 7, HBD 1, PSA 99.41, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(C(F)(F)F)c3)c3ccccc3n2)cc1OC
InChIKey: DTISEOLQYYBKBP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation treated 30 mins before Hoechst 33342 addition measured up to 120 mins by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 425.41, ALogP 6.08, HBA 5, HBD 1, PSA 56.27, QED 0.42
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(C#N)c3)c3ccccc3n2)cc1OC
InChIKey: FOKOJZIZIFXACK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A accumulation treated 30 mins before pheophorbide A addition measured up to 120 mins by flow cytometry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 382.42, ALogP 4.93, HBA 6, HBD 1, PSA 80.06, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(Nc3ccccc3O)c3ccccc3n2)cc1OC
InChIKey: UGFSAKTXTJEOGB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A accumulation treated 30 mins before pheophorbide A addition measured up to 120 mins by flow cytometry
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 373.41, ALogP 4.76, HBA 6, HBD 2, PSA 76.5, QED 0.49
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(O)c3)c3ccccc3n2)cc1OC
InChIKey: AJAJIMATEVMQTD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 in human doxorubicin-resistant A2780adr cells assessed as Calcein AM accumulation treated 30 mins before Calcein AM addition measured up to 90 mins by fluorescence assay
Measurement: IC50 = 18210 nM (pChEMBL 4.739999771118164)
Descriptors: MW 373.41, ALogP 4.76, HBA 6, HBD 2, PSA 76.5, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(O)cc3)c3ccccc3n2)cc1OC
InChIKey: FDNPFGBDBFAJFN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A accumulation treated 30 mins before pheophorbide A addition measured up to 120 mins by flow cytometry
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 373.41, ALogP 4.76, HBA 6, HBD 2, PSA 76.5, QED 0.49
Compound (SMILES): N#Cc1cccc(Nc2ncnc3ccccc23)c1
InChIKey: ILIMEQICLLIMCT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A accumulation treated 30 mins before pheophorbide A addition measured up to 120 mins by flow cytometry
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 246.27, ALogP 3.25, HBA 4, HBD 1, PSA 61.6, QED 0.75
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2ncnc3ccccc23)c1
InChIKey: XJOHOCFXDMKHIX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation treated 30 mins before Hoechst 33342 addition measured up to 120 mins by fluorescence assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 266.26, ALogP 3.28, HBA 5, HBD 1, PSA 80.95, QED 0.58
Compound (SMILES): COc1ccc(Nc2ncnc3ccccc23)cc1OC
InChIKey: AVRCYOCVSOUCFT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation treated 30 mins before Hoechst 33342 addition measured up to 120 mins by fluorescence assay
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 281.31, ALogP 3.39, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3[N+](=O)[O-])c2cc1OC
InChIKey: DBRZNTSHNHLAPY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A accumulation treated 30 mins before pheophorbide A addition measured up to 120 mins by flow cytometry
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.31, ALogP 3.3, HBA 7, HBD 1, PSA 99.41, QED 0.57
Compound (SMILES): COc1cc2ncnc(Nc3cccc([N+](=O)[O-])c3)c2cc1OC
InChIKey: QYXLGBIMSTYMHA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A accumulation treated 30 mins before pheophorbide A addition measured up to 120 mins by flow cytometry
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 326.31, ALogP 3.3, HBA 7, HBD 1, PSA 99.41, QED 0.57
Compound (SMILES): COc1cc2ncnc(Nc3ccc([N+](=O)[O-])cc3)c2cc1OC
InChIKey: IJPROWBQSHRNDZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation treated 30 mins before Hoechst 33342 addition measured up to 120 mins by fluorescence assay
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 326.31, ALogP 3.3, HBA 7, HBD 1, PSA 99.41, QED 0.57
Compound (SMILES): COc1cc2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)c2cc1OC
InChIKey: RHQMZKBUOHXDCY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation treated 30 mins before Hoechst 33342 addition measured up to 120 mins by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 508.42, ALogP 7.17, HBA 6, HBD 2, PSA 68.3, QED 0.27
Compound (SMILES): COc1cc2nc(Nc3cccc(C#N)c3)nc(Nc3cccc(C#N)c3)c2cc1OC
InChIKey: ROLMZAHZCPGZSJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation treated 30 mins before Hoechst 33342 addition measured up to 120 mins by fluorescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 422.45, ALogP 4.88, HBA 8, HBD 2, PSA 115.88, QED 0.45
Compound (SMILES): COc1cc2nc(Nc3cccc([N+](=O)[O-])c3)nc(Nc3cccc([N+](=O)[O-])c3)c2cc1OC
InChIKey: RDSLRMHRPRDADA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation treated 30 mins before Hoechst 33342 addition measured up to 120 mins by fluorescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 462.42, ALogP 4.95, HBA 10, HBD 2, PSA 154.58, QED 0.27
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(OC)c(OC)c3)c3cc(OC)c(OC)cc3n2)cc1OC
InChIKey: CRFDSPHQTLWSAM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation treated 30 mins before Hoechst 33342 addition measured up to 120 mins by fluorescence assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 492.53, ALogP 5.17, HBA 10, HBD 2, PSA 105.22, QED 0.31
Compound (SMILES): CC(NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccc(S(N)(=O)=O)cc1
InChIKey: HHRFLQNTWASYFZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of catalytic domain of ATRD1 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 400.46, ALogP 1.38, HBA 5, HBD 3, PSA 135.01, QED 0.57
Compound (SMILES): CC(NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccc(-n2ccnc2)cc1
InChIKey: CXFUNVLSNZEBDZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of catalytic domain of ATRD1 (unknown origin)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 387.44, ALogP 2.92, HBA 5, HBD 2, PSA 92.67, QED 0.53
Compound (SMILES): C[C@@H](CO)NC(=O)CCc1nc2ccccc2c(=O)[nH]1
InChIKey: RMEVHSQZUSDSOV-VIFPVBQESA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of catalytic domain of ATRD1 (unknown origin)
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 275.31, ALogP 0.35, HBA 4, HBD 3, PSA 95.08, QED 0.73
Compound (SMILES): CC[C@@H](CO)NC(=O)CCc1nc2ccccc2c(=O)[nH]1
InChIKey: INPZIMSQNZGLHQ-JTQLQIEISA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of catalytic domain of ATRD1 (unknown origin)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 289.33, ALogP 0.74, HBA 4, HBD 3, PSA 95.08, QED 0.73
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1
InChIKey: IUZKJSCTIFAMLT-INIZCTEOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of catalytic domain of ATRD1 (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 364.4, ALogP 1.07, HBA 4, HBD 3, PSA 117.94, QED 0.58
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1
InChIKey: VBHDTUSGPSUCNL-KRWDZBQOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of catalytic domain of ATRD1 (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 379.42, ALogP 1.76, HBA 5, HBD 2, PSA 101.15, QED 0.61
Compound (SMILES): C[C@@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1
InChIKey: QIHBWVVVRYYYRO-CYBMUJFWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length ATRD1 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.73, HBA 3, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1
InChIKey: QIHBWVVVRYYYRO-ZDUSSCGKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length ATRD1 (unknown origin)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.38, ALogP 2.73, HBA 3, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): C[C@@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccn1
InChIKey: HWTVYWVFOWWESR-GFCCVEGCSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length ATRD1 (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 322.37, ALogP 2.13, HBA 4, HBD 2, PSA 87.74, QED 0.75
Compound (SMILES): C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccn1
InChIKey: HWTVYWVFOWWESR-LBPRGKRZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length ATRD1 (unknown origin)
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 322.37, ALogP 2.13, HBA 4, HBD 2, PSA 87.74, QED 0.75
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@@H]1CCc2ccccc21
InChIKey: LFKGAPOWIHFKHP-QGZVFWFLSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of catalytic domain of ATRD1 (unknown origin)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 333.39, ALogP 2.66, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CCc2ccccc21
InChIKey: LFKGAPOWIHFKHP-KRWDZBQOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of catalytic domain of ATRD1 (unknown origin)
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 333.39, ALogP 2.66, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): CC[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1
InChIKey: YAXDRRKYLDEMKO-INIZCTEOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of catalytic domain of ATRD1 (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 335.41, ALogP 3.12, HBA 3, HBD 2, PSA 74.85, QED 0.73
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H](CO)Cc1ccccc1
InChIKey: PKPIHOLUWUTPLW-HNNXBMFYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of catalytic domain of ATRD1 (unknown origin)
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 351.41, ALogP 1.58, HBA 4, HBD 3, PSA 95.08, QED 0.6
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)n2)s1
InChIKey: NNMRZPOMVQNXMS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 460.59, ALogP 3.02, HBA 9, HBD 2, PSA 109.34, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)NC4CCN(C)CC4)c3)ncc2C#N)s1
InChIKey: HAOOVLDCSQZODX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 462.58, ALogP 3.39, HBA 9, HBD 3, PSA 118.86, QED 0.51
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)ncc2C#N)s1
InChIKey: ANZDEYYSOIFTCU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 462.58, ALogP 3.39, HBA 9, HBD 3, PSA 118.86, QED 0.51
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)NC4CCN(C)CC4)c3)ncc2F)s1
InChIKey: AFCWHBYSCXCKFL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 455.56, ALogP 3.66, HBA 8, HBD 3, PSA 95.07, QED 0.52
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cc(C(=O)N4CCN(C)CC4)ccc3Cl)ncc2C#N)s1
InChIKey: NGIUJEJHSLLBCD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 483, ALogP 3.61, HBA 9, HBD 2, PSA 110.07, QED 0.57
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCN(C)CC4)c3)ncc2C#N)s1
InChIKey: ROGLCZFAMZYZJO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 448.56, ALogP 2.95, HBA 9, HBD 2, PSA 110.07, QED 0.61
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCN(C(C)=O)CC4)c3)ncc2C#N)s1
InChIKey: APNXOACTQOYOLQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 476.57, ALogP 2.87, HBA 9, HBD 2, PSA 127.14, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cccc(C(=O)N4CCOCC4)c3)n2)s1
InChIKey: BVPOKPFALSNQSI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 410.5, ALogP 3.17, HBA 8, HBD 2, PSA 92.27, QED 0.67
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)N4CCN(C)CC4)c3)ncc2C#N)s1
InChIKey: YKBWHMMFNLYZNJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 484.61, ALogP 2.5, HBA 10, HBD 2, PSA 127.14, QED 0.54
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ncc2F)s1
InChIKey: JADZIABDRVBRMR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 478.58, ALogP 3.16, HBA 9, HBD 2, PSA 109.34, QED 0.56
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)N4CCOCC4)c3)ncc2C#N)s1
InChIKey: AFYLTDZJAWPVBM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 471.57, ALogP 2.59, HBA 10, HBD 2, PSA 133.13, QED 0.56
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)NCCOC)c3)ncc2F)s1
InChIKey: CGBFAYLLULJFBW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 452.54, ALogP 2.76, HBA 9, HBD 3, PSA 118.13, QED 0.42
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)NCCOC)c3)ncc2C#N)s1
InChIKey: AZPRRIBSKMOFDL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 459.56, ALogP 2.49, HBA 10, HBD 3, PSA 141.92, QED 0.41
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(C)(=O)=O)c3)ncc2C#N)s1
InChIKey: WVRPZYQKQWOMIH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 400.49, ALogP 2.97, HBA 9, HBD 2, PSA 120.66, QED 0.67
Compound (SMILES): Cc1nc(N)sc1-c1nc(Nc2cccc(N3CCN(C)CC3)c2)ncc1F
InChIKey: LRPFDZCHJQTXPT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 399.5, ALogP 3.13, HBA 8, HBD 2, PSA 83.2, QED 0.7
Compound (SMILES): CC(=O)N1CCN(c2cccc(Nc3ncc(F)c(-c4sc(N)nc4C)n3)c2)CC1
InChIKey: DLENXRXJIRCJJB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 427.51, ALogP 3.04, HBA 8, HBD 2, PSA 100.27, QED 0.66
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)ncc2F)s1
InChIKey: PJIPYWGIYRUKIG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 413.53, ALogP 3.58, HBA 8, HBD 2, PSA 69.21, QED 0.66
Compound (SMILES): Cc1nc(N)sc1-c1nc(Nc2cccc(S(N)(=O)=O)c2)ncc1F
InChIKey: BQLLLVDIZXOQJD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 380.43, ALogP 2.02, HBA 8, HBD 3, PSA 136.88, QED 0.63
Compound (SMILES): Cc1cc(F)c(NC(=O)c2ccsc2)cc1Nc1ccc2c(c1)OCc1ccc(OCCN3CCOCC3)cc1C2=O
InChIKey: JPXQCELJKDYHOM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 587.67, ALogP 6.03, HBA 8, HBD 2, PSA 89.13, QED 0.26
Compound (SMILES): Cc1cc(F)c(NC(=O)c2ccsc2)cc1Nc1ccc2c(c1)OCc1ccc(OC[C@H]3COC(C)(C)O3)cc1C2=O
InChIKey: UBERNRJUAVCSQI-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 588.66, ALogP 6.85, HBA 8, HBD 2, PSA 95.12, QED 0.24
Compound (SMILES): Cc1cc(F)c(NC(=O)c2ccsc2)cc1Nc1ccc2c(c1)OCc1ccc(OC[C@H](O)CO)cc1C2=O
InChIKey: GLOLBIFGVKLDSR-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 548.59, ALogP 5.05, HBA 8, HBD 4, PSA 117.12, QED 0.24
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)OCc2c(OCCN4CCOCC4)cccc2C3=O)c1)c1ccoc1
InChIKey: UDJDMIMJGVVRAC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 539.59, ALogP 5.11, HBA 8, HBD 2, PSA 102.27, QED 0.32
Compound (SMILES): CC1(C)OC[C@@H](COc2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)cc4F)cc2OC3)O1
InChIKey: GFKPZHKRBFHHHC-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 467.47, ALogP 5.36, HBA 6, HBD 1, PSA 66.02, QED 0.54
Compound (SMILES): CC1(C)OC[C@H](COc2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)cc4F)cc2OC3)O1
InChIKey: GFKPZHKRBFHHHC-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 467.47, ALogP 5.36, HBA 6, HBD 1, PSA 66.02, QED 0.54
Compound (SMILES): CN(C)CCOc1ccc2c(c1)COc1cc(Nc3ccc(F)cc3F)ccc1C2=O
InChIKey: SMVYKQCSLCHIDB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 424.45, ALogP 4.77, HBA 5, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): CC1(C)OC[C@@H](COc2ccc3c(c2)COc2cc(Nc4ccc(F)cc4F)ccc2C3=O)O1
InChIKey: IZEQSVOZRAPWQM-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 467.47, ALogP 5.36, HBA 6, HBD 1, PSA 66.02, QED 0.54
Compound (SMILES): O=C1c2ccc(OC[C@@H](O)CO)cc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: IYOIQZJMNAMMKX-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 427.4, ALogP 3.56, HBA 6, HBD 3, PSA 88.02, QED 0.56
Compound (SMILES): O=C1c2ccc(OCC[C@@H](O)CO)cc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: IGEIZXSGPWMAKF-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 441.43, ALogP 3.95, HBA 6, HBD 3, PSA 88.02, QED 0.51
Compound (SMILES): Cc1c(CNC(CO)CO)c(O)[nH]c(=O)c1C#N
InChIKey: GDESQZDNNPOGEO-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16831
Assay: Binding affinity to human recombinant UP1-R1P binary complex expressed in Escherichia coli Rosetta (DE3) at 50 uM R1P by isothermal titration calorimetric analysis
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 253.26, ALogP -1.3, HBA 6, HBD 5, PSA 129.37, QED 0.44
Compound (SMILES): Cc1c(CNCC(O)CO)c(O)[nH]c(=O)c1C#N
InChIKey: QEJXWZUSQAHDPG-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16831
Assay: Binding affinity to human recombinant UP1-R1P binary complex expressed in Escherichia coli Rosetta (DE3) at 50 uM R1P by isothermal titration calorimetric analysis
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 253.26, ALogP -1.3, HBA 6, HBD 5, PSA 129.37, QED 0.44
Compound (SMILES): Cc1c(CN(C)C)c(O)[nH]c(=O)c1C#N
InChIKey: KMGINBJHOIRXCS-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16831
Assay: Binding affinity to human recombinant UP1-R1P binary complex expressed in Escherichia coli Rosetta (DE3) at 50 uM R1P by isothermal titration calorimetric analysis
Measurement: Kd = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 207.23, ALogP 0.32, HBA 4, HBD 2, PSA 80.12, QED 0.73
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IQCKJUKAQJINMK-HUBRGWSESA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Binding affinity to recombinant N-terminal DOT1L (1 to 420 residues) (unknown origin) expressed in Escherichia coli (DE3) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 618.58, ALogP 3.61, HBA 9, HBD 5, PSA 150.79, QED 0.23
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RHXRYVGFCIUCNP-DAQNBYSMSA-N
Target: Histone-lysine N-methyltransferase SUV39H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43463
Assay: Inhibition of SUV39H1 (unknown origin)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.7, ALogP 2.91, HBA 9, HBD 5, PSA 154.45, QED 0.26
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1=C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YESSHPYBMQKSJS-JRFVFWCSSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 536.68, ALogP 2.83, HBA 9, HBD 5, PSA 154.45, QED 0.21
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RHXRYVGFCIUCNP-ABZSKANCSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.7, ALogP 2.91, HBA 9, HBD 5, PSA 154.45, QED 0.26
Compound (SMILES): COC(=O)N1[C@@H]2CC[C@H]1C[C@](O)(C#Cc1cccc(C)c1)C2
InChIKey: SONLNLJEFBMKGV-VQFNDLOPSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 299.37, ALogP 2.47, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COC(=O)N1C[C@@H]2CC[C@H]1C[C@@]2(O)C#Cc1cccc(C)c1
InChIKey: BEQCXQKGDIYXBS-BQFCYCMXSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in rat primary astrocytes assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 299.37, ALogP 2.33, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COC(=O)N1C[C@@H]2CCC(O)(C#Cc3cccc(C)c3)[C@@H]2C1
InChIKey: CIZDIEPYKQXGQG-SWQDIRLTSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from mGlu5 receptor in Sprague-Dawley rat cortex after 1 hr by liquid scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 299.37, ALogP 2.19, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1
InChIKey: ZFPZEYHRWGMJCV-ZHALLVOQSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from mGlu5 receptor in Sprague-Dawley rat cortex after 1 hr by liquid scintillation counting
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 313.4, ALogP 2.72, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): O=C(/C=C/c1cccn1Cc1cccc(F)c1F)CC(=O)C(=O)O
InChIKey: CVPAUOMIWMWRTR-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 333.29, ALogP 2.44, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccn1Cc1ccc(F)cc1F)CC(=O)C(=O)O
InChIKey: DKFIIFFRTUHRER-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 333.29, ALogP 2.44, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccn1Cc1cc(F)ccc1F)CC(=O)C(=O)O
InChIKey: JSBYVLSFHLMRGL-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.29, ALogP 2.44, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccn1Cc1c(F)cccc1F)CC(=O)C(=O)O
InChIKey: FNQPIRNAHZGGGE-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 333.29, ALogP 2.44, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccn1Cc1ccc(F)c(F)c1)CC(=O)C(=O)O
InChIKey: HKUAVJFTSBBMRW-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 333.29, ALogP 2.44, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(F)cc1F
InChIKey: AGMOZDCBDGTCPZ-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 361.34, ALogP 2.92, HBA 5, HBD 0, PSA 65.37, QED 0.31
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1cc(F)ccc1F
InChIKey: GMYZVEAKJDPVFZ-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 361.34, ALogP 2.92, HBA 5, HBD 0, PSA 65.37, QED 0.31
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1c(F)cccc1F
InChIKey: DDTGXOZZTPLBPD-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 361.34, ALogP 2.92, HBA 5, HBD 0, PSA 65.37, QED 0.31
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(F)c(F)c1
InChIKey: ZQRINFWYYPZVQA-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 361.34, ALogP 2.92, HBA 5, HBD 0, PSA 65.37, QED 0.31
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1cc(F)cc(F)c1
InChIKey: ILGVZZSBGPJLHS-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.34, ALogP 2.92, HBA 5, HBD 0, PSA 65.37, QED 0.31
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1c(Cl)cccc1Cl
InChIKey: SGBUYIAMAGYGLJ-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 394.25, ALogP 3.95, HBA 5, HBD 0, PSA 65.37, QED 0.29
Compound (SMILES): Cc1ccccc1Cn1cccc1/C=C/C(=O)CC(=O)C(=O)O
InChIKey: NSURDDQIZZAVJN-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 311.34, ALogP 2.47, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): Cc1cccc(Cn2cccc2/C=C/C(=O)CC(=O)C(=O)O)c1
InChIKey: QURKRYPKWBXWIC-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 311.34, ALogP 2.47, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccn1Cc1ccccc1F)CC(=O)C(=O)O
InChIKey: ZSCWIKIEKOGQMJ-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 315.3, ALogP 2.3, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccn1Cc1cccc(F)c1)CC(=O)C(=O)O
InChIKey: LYFSSYUVVYONAT-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.3, ALogP 2.3, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccccc1F
InChIKey: SHIPZZTUJLMFAJ-MDZDMXLPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.35, ALogP 2.78, HBA 5, HBD 0, PSA 65.37, QED 0.32
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1cccc(F)c1
InChIKey: GLMZZIWNVFQDGS-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.35, ALogP 2.78, HBA 5, HBD 0, PSA 65.37, QED 0.32