lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C)c1Oc1c(C(=O)N2CCN[C@@H](CO)C2)c2ncccc2n1-c1ccccc1
InChIKey: REBBXLRILBIALU-HXUWFJFHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 456.55, ALogP 3.84, HBA 6, HBD 2, PSA 79.62, QED 0.48
Compound (SMILES): COC[C@H]1CN(C(=O)c2c(Oc3c(C)cccc3C)n(C3CCCCC3)c3cccnc23)CCN1
InChIKey: PXQCSMBFNSTKJB-OAQYLSRUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 476.62, ALogP 5.01, HBA 6, HBD 1, PSA 68.62, QED 0.54
Compound (SMILES): COC[C@H]1CN(C(=O)c2c(Oc3c(C)cccc3C)n(-c3ccccc3)c3cccnc23)CCN1
InChIKey: VUJCHPMUADKYDE-OAQYLSRUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 470.57, ALogP 4.5, HBA 6, HBD 1, PSA 68.62, QED 0.45
Compound (SMILES): CC[C@H]1CN(C(=O)c2c(Oc3c(C)cccc3C)n(-c3ccccc3)c3cccnc23)CCN1
InChIKey: KNUIWMFAPWCYTC-NRFANRHFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 454.57, ALogP 5.26, HBA 5, HBD 1, PSA 59.39, QED 0.45
Compound (SMILES): CCC[C@H]1CN(C(=O)c2c(Oc3c(C)cccc3C)n(-c3ccccc3)c3cccnc23)CCN1
InChIKey: BIXHZHOQBICKTJ-QFIPXVFZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 468.6, ALogP 5.65, HBA 5, HBD 1, PSA 59.39, QED 0.4
Compound (SMILES): Cc1cccc(C)c1Oc1c(C(=O)N2CCN[C@@H](C(C)C)C2)c2ncccc2n1-c1ccccc1
InChIKey: QJUJYCLOLSJQQQ-HSZRJFAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 468.6, ALogP 5.5, HBA 5, HBD 1, PSA 59.39, QED 0.42
Compound (SMILES): CCCCC1CN(C(=O)c2c(Oc3c(C)cccc3C)n(-c3ccccc3)c3cccnc23)CCN1
InChIKey: ZHPFDIWSDZGDIB-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 482.63, ALogP 6.04, HBA 5, HBD 1, PSA 59.39, QED 0.35
Compound (SMILES): COC(=O)CC1CN(C(=O)c2c(Oc3c(C)cccc3C)n(-c3ccccc3)c3cccnc23)CCN1
InChIKey: FVLAKRBRJRYJEW-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 498.58, ALogP 4.41, HBA 7, HBD 1, PSA 85.69, QED 0.4
Compound (SMILES): CNC(=O)CC1CN(C(=O)c2c(Oc3c(C)cccc3C)n(-c3ccccc3)c3cccnc23)CCN1
InChIKey: BTWSNCREUBZHPF-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 497.6, ALogP 3.98, HBA 6, HBD 2, PSA 88.49, QED 0.42
Compound (SMILES): Cc1cccc(C)c1Oc1c(C(=O)N2CCNC[C@@H]2Cc2ccccc2)c2ncccc2n1-c1ccccc1
InChIKey: SESUGWVGPKXMLN-MHZLTWQESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 516.65, ALogP 6.09, HBA 5, HBD 1, PSA 59.39, QED 0.3
Compound (SMILES): COc1ccc2c(n1)c(C(=O)N1CCNCC1)c(Oc1cc(F)ccc1C)n2-c1ccccc1
InChIKey: VFXBPQWZXNTQEG-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 460.51, ALogP 4.32, HBA 6, HBD 1, PSA 68.62, QED 0.48
Compound (SMILES): Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2nc(O)ccc2n1-c1ccccc1
InChIKey: YXDFOVVCPQCZQF-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 446.48, ALogP 4.02, HBA 6, HBD 2, PSA 79.62, QED 0.5
Compound (SMILES): Cc1cnc2c(C(=O)N3CCNCC3)c(Oc3cc(F)ccc3C)n(-c3ccccc3)c2c1
InChIKey: FEKODXBOXQARAJ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 444.51, ALogP 4.62, HBA 5, HBD 1, PSA 59.39, QED 0.5
Compound (SMILES): Cc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2ncc(O)cc2n1-c1ccccc1
InChIKey: YHXAIWINNKJAHF-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442.52, ALogP 4.19, HBA 6, HBD 2, PSA 79.62, QED 0.5
Compound (SMILES): CCOc1cnc2c(C(=O)N3CCNCC3)c(Oc3c(C)cccc3C)n(-c3ccccc3)c2c1
InChIKey: UNSQCOBKHPRJKD-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 470.57, ALogP 4.88, HBA 6, HBD 1, PSA 68.62, QED 0.44
Compound (SMILES): Cc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2ncc(OCC(=O)O)cc2n1-c1ccccc1
InChIKey: XZTXPBPBCVXECY-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 500.56, ALogP 3.94, HBA 7, HBD 2, PSA 105.92, QED 0.4
Compound (SMILES): Cc1cnc2c(C(=O)N3CCNCC3)c(Cc3cccc(F)c3C)n(-c3ccccc3)c2c1
InChIKey: AZANXEBSVGOALY-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 442.54, ALogP 4.42, HBA 4, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): COc1ccc2c(n1)c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1
InChIKey: WGWZYKGBZQQQMG-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 458.54, ALogP 4.12, HBA 5, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(Cl)cc1
InChIKey: TXVRICWGWBIUAG-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl alpha-D-glucopyranoside as substrate preincubated for 15 mins measured up to 30 mins by spectrophotometry
Measurement: IC50 = 72400 nM (pChEMBL 4.139999866485596)
Descriptors: MW 363.84, ALogP 3.7, HBA 5, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): N#Cc1ccc(Cn2nccn2)cc1
InChIKey: PEQDQPUZCDXHQI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 184.2, ALogP 1.2, HBA 4, HBD 0, PSA 54.5, QED 0.7
Compound (SMILES): c1ccc(Cn2ccnn2)cc1
InChIKey: VRDSRXVCRBMZOD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 11880 nM (pChEMBL 4.920000076293945)
Descriptors: MW 159.19, ALogP 1.33, HBA 3, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): c1ccc(Cn2nccn2)cc1
InChIKey: RZHLLJGGWPZWHH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 16310 nM (pChEMBL 4.789999961853027)
Descriptors: MW 159.19, ALogP 1.33, HBA 3, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): N#Cc1ccc(Cn2cncn2)cc1
InChIKey: HQLYWHSJALKYOV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 184.2, ALogP 1.2, HBA 4, HBD 0, PSA 54.5, QED 0.7
Compound (SMILES): c1ccc(Cn2cncn2)cc1
InChIKey: BNWQEHYYXTVKOF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 159.19, ALogP 1.33, HBA 3, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): N#Cc1ccc(C(c2ccc(C#N)cc2)n2nccn2)cc1
InChIKey: VHQWKIKZVPFDLN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 79980 nM (pChEMBL 4.099999904632568)
Descriptors: MW 285.31, ALogP 2.66, HBA 5, HBD 0, PSA 78.29, QED 0.74
Compound (SMILES): c1ccc(C(c2ccccc2)n2nccn2)cc1
InChIKey: YVUHGOIUSPYIDX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 12010 nM (pChEMBL 4.920000076293945)
Descriptors: MW 235.29, ALogP 2.92, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): c1ccc(C(c2ccccc2)n2cncn2)cc1
InChIKey: JSUBMVCFGBTKEB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 235.29, ALogP 2.92, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): CCCc1cn(Cc2ccc(C#N)cc2)nn1
InChIKey: PJDGMQGZYBXJFC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 226.28, ALogP 2.15, HBA 4, HBD 0, PSA 54.5, QED 0.8
Compound (SMILES): CCCCCCc1cn(Cc2ccc(C#N)cc2)nn1
InChIKey: ZGXYFECDCPLSPM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 268.36, ALogP 3.32, HBA 4, HBD 0, PSA 54.5, QED 0.72
Compound (SMILES): CCCCCCCc1cn(Cc2ccc(C#N)cc2)nn1
InChIKey: MXCZTAGXFIUMPM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 282.39, ALogP 3.71, HBA 4, HBD 0, PSA 54.5, QED 0.69
Compound (SMILES): CCCCCCCCCCc1cn(Cc2ccc(C#N)cc2)nn1
InChIKey: GSWXQVFUHCAPCN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.47, ALogP 4.88, HBA 4, HBD 0, PSA 54.5, QED 0.55
Compound (SMILES): N#Cc1ccc(Cn2cc(C3CCCCC3)nn2)cc1
InChIKey: UPCPKGPZKQSQTP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 266.35, ALogP 3.25, HBA 4, HBD 0, PSA 54.5, QED 0.86
Compound (SMILES): N#Cc1ccc(Cn2cc(-c3ccccc3)nn2)cc1
InChIKey: QPJFMKBPXPPYFU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 260.3, ALogP 2.87, HBA 4, HBD 0, PSA 54.5, QED 0.73
Compound (SMILES): N#Cc1ccc(Cn2cc(COc3ccccc3)nn2)cc1
InChIKey: YTGXEVQYVDXBLB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 290.33, ALogP 2.78, HBA 5, HBD 0, PSA 63.73, QED 0.72
Compound (SMILES): N#Cc1ccc(Cn2cc(COc3ccc(Cl)cc3)nn2)cc1
InChIKey: MMUATIBJASKUNI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 324.77, ALogP 3.43, HBA 5, HBD 0, PSA 63.73, QED 0.72
Compound (SMILES): N#Cc1ccc(Cn2cc(COc3ccc(C#N)cc3)nn2)cc1
InChIKey: JLVBHJJETZTFDH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 9160 nM (pChEMBL 5.039999961853027)
Descriptors: MW 315.34, ALogP 2.65, HBA 6, HBD 0, PSA 87.52, QED 0.72
Compound (SMILES): N#Cc1ccc(Cn2cc(COc3ccc([N+](=O)[O-])cc3)nn2)cc1
InChIKey: VTRNNDGPYAILIZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 335.32, ALogP 2.69, HBA 7, HBD 0, PSA 106.87, QED 0.51
Compound (SMILES): Cc1ccc(OCc2cn(Cc3ccc(C#N)cc3)nn2)cc1
InChIKey: BSQFTXBVTYGKNE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 304.35, ALogP 3.09, HBA 5, HBD 0, PSA 63.73, QED 0.73
Compound (SMILES): COc1ccc(OCc2cn(Cc3ccc(C#N)cc3)nn2)cc1
InChIKey: QDSWYLHEWRGGNN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 320.35, ALogP 2.79, HBA 6, HBD 0, PSA 72.96, QED 0.7
Compound (SMILES): N#Cc1ccc(Cn2cc(COc3ccc(-c4ccccc4)cc3)nn2)cc1
InChIKey: YMGVPKLXVYLAHB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 11570 nM (pChEMBL 4.940000057220459)
Descriptors: MW 366.42, ALogP 4.44, HBA 5, HBD 0, PSA 63.73, QED 0.51
Compound (SMILES): CCCc1cn(Cc2ccccc2)nn1
InChIKey: LHEXYNAUPANRLR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 12630 nM (pChEMBL 4.900000095367432)
Descriptors: MW 201.27, ALogP 2.28, HBA 3, HBD 0, PSA 30.71, QED 0.76
Compound (SMILES): CCCCCCc1cn(Cc2ccccc2)nn1
InChIKey: FXKPYNYHIYSBFS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 243.35, ALogP 3.45, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): CCCCCCCc1cn(Cc2ccccc2)nn1
InChIKey: YNBCQIZQXSFQSF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 257.38, ALogP 3.84, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): CCCCCCCCCCc1cn(Cc2ccccc2)nn1
InChIKey: QUQOYEQXTSAKAT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 299.46, ALogP 5.01, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): c1ccc(Cn2cc(C3CCCCC3)nn2)cc1
InChIKey: ZLDOZAPRKMPYPB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 241.34, ALogP 3.37, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): c1ccc(Cn2cc(-c3ccccc3)nn2)cc1
InChIKey: GANAQXGHGKBVKP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 235.29, ALogP 2.99, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Clc1ccc(OCc2cn(Cc3ccccc3)nn2)cc1
InChIKey: INSZHLPSTQJWPS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.76, ALogP 3.56, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): N#Cc1ccc(OCc2cn(Cc3ccccc3)nn2)cc1
InChIKey: VSDZKTHBAYAIGU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 290.33, ALogP 2.78, HBA 5, HBD 0, PSA 63.73, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1
InChIKey: DUEUEXLOCDPVAP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 310.31, ALogP 2.81, HBA 6, HBD 0, PSA 83.08, QED 0.52
Compound (SMILES): Cc1ccc(OCc2cn(Cc3ccccc3)nn2)cc1
InChIKey: KFXHKNODLLQYRP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 279.34, ALogP 3.21, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): COc1ccc(OCc2cn(Cc3ccccc3)nn2)cc1
InChIKey: VTPOEWIVSRXANK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 17340 nM (pChEMBL 4.760000228881836)
Descriptors: MW 295.34, ALogP 2.91, HBA 5, HBD 0, PSA 49.17, QED 0.7
Compound (SMILES): c1ccc(Cn2cc(COc3ccc(-c4ccccc4)cc3)nn2)cc1
InChIKey: LEQNFXZGSBIFNT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 341.41, ALogP 4.57, HBA 4, HBD 0, PSA 39.94, QED 0.52
Compound (SMILES): COc1cc2ncnc(C3CC[C@H](Oc4cnc5ccccc5n4)C3)c2cc1OC
InChIKey: FIGRQWQPUOIWBU-LOACHALJSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 402.45, ALogP 4.31, HBA 7, HBD 0, PSA 79.25, QED 0.49
Compound (SMILES): CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
InChIKey: XFWNXRYYGPIPLI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 using a fluorescent probe 7-methoxy-4-trifluoromethylcoumarin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 513.67, ALogP 3.56, HBA 9, HBD 1, PSA 105.48, QED 0.46
Compound (SMILES): CS(=O)(=O)N(CCCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
InChIKey: SPTNJNJCNRTHDY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 527.7, ALogP 3.95, HBA 9, HBD 1, PSA 105.48, QED 0.42
Compound (SMILES): CS(=O)(=O)N(CCCO)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
InChIKey: QZTBLEFQOCINTB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 458.59, ALogP 3.61, HBA 8, HBD 2, PSA 113.24, QED 0.5
Compound (SMILES): CC(C)N(c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1)S(C)(=O)=O
InChIKey: DRDUZQHVFDFHIY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 442.59, ALogP 4.64, HBA 7, HBD 1, PSA 93.01, QED 0.56
Compound (SMILES): CS(=O)(=O)N(CCO)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
InChIKey: RIEBONGMTZXFMR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 444.56, ALogP 3.22, HBA 8, HBD 2, PSA 113.24, QED 0.54
Compound (SMILES): CS(=O)(=O)N(CCN)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
InChIKey: BCBUOCNTMGMTQK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.58, ALogP 3.19, HBA 8, HBD 2, PSA 119.03, QED 0.54
Compound (SMILES): CS(=O)(=O)N(Cc1ccncc1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
InChIKey: MRAOFFFVZQWILN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 491.62, ALogP 4.83, HBA 8, HBD 1, PSA 105.9, QED 0.37
Compound (SMILES): CS(=O)(=O)N(CCCN1CCCCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
InChIKey: AANVTLVNTUEXNM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 525.72, ALogP 5.11, HBA 8, HBD 1, PSA 96.25, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
InChIKey: PARUULGUCQEWNM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 401.5, ALogP 3.23, HBA 8, HBD 2, PSA 114.69, QED 0.63
Compound (SMILES): CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
InChIKey: LDNQAJNFIYSIHK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 514.66, ALogP 2.96, HBA 10, HBD 1, PSA 118.37, QED 0.45
Compound (SMILES): CS(=O)(=O)N(CCN1CCCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
InChIKey: SZYCBCZXRQISJY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 498.66, ALogP 3.72, HBA 9, HBD 1, PSA 109.14, QED 0.47
Compound (SMILES): CN(C)CCN(c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1)S(C)(=O)=O
InChIKey: SOXXWGSPFAGLBY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 472.62, ALogP 3.19, HBA 9, HBD 1, PSA 109.14, QED 0.5
Compound (SMILES): CS(=O)(=O)N(CCO)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
InChIKey: SRJYCUWWNQFSQR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 445.55, ALogP 2.62, HBA 9, HBD 2, PSA 126.13, QED 0.53
Compound (SMILES): CS(=O)(=O)N(CCN)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
InChIKey: SZKRTTIHILIRKD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 444.57, ALogP 2.58, HBA 9, HBD 2, PSA 131.92, QED 0.53
Compound (SMILES): CS(=O)(=O)N(Cc1ccncc1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
InChIKey: SLTWTVOINKYHIE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 492.61, ALogP 4.22, HBA 9, HBD 1, PSA 118.79, QED 0.38
Compound (SMILES): CS(=O)(=O)N(c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)nc1)S(C)(=O)=O
InChIKey: DAUPWSYJFPPJHV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.59, ALogP 2.59, HBA 10, HBD 1, PSA 140.04, QED 0.53
Compound (SMILES): CCC(NC(=O)c1ccc2c(c1)nc(C)n2Cc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: LDYDIGPGIRJQAU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at PPARalpha by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.39, ALogP 6.58, HBA 3, HBD 1, PSA 46.92, QED 0.36
Compound (SMILES): Cc1nc2cc(C(=O)NCc3ccccc3)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: MMXRLRJMNSZKIC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 424.33, ALogP 5.63, HBA 3, HBD 1, PSA 46.92, QED 0.45
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)nc(C)n2Cc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: LDYDIGPGIRJQAU-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.39, ALogP 6.58, HBA 3, HBD 1, PSA 46.92, QED 0.36
Compound (SMILES): CC[C@H](NC(=O)c1ccc2c(c1)nc(C)n2Cc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: LDYDIGPGIRJQAU-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 452.39, ALogP 6.58, HBA 3, HBD 1, PSA 46.92, QED 0.36
Compound (SMILES): Cc1nc2cc(C(=O)N[C@H](C)c3ccccc3)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: KRATVDDKLSLZQX-OAHLLOKOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 438.36, ALogP 6.19, HBA 3, HBD 1, PSA 46.92, QED 0.4
Compound (SMILES): Cc1nc2cc(C(=O)N[C@@H](C)c3ccccc3)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: KRATVDDKLSLZQX-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 438.36, ALogP 6.19, HBA 3, HBD 1, PSA 46.92, QED 0.4
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)ncn2Cc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: BTCYAFMLBKOHPQ-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 438.36, ALogP 6.27, HBA 3, HBD 1, PSA 46.92, QED 0.39
Compound (SMILES): CCc1nc2cc(C(=O)N[C@H](CC)c3ccccc3)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: FULXVAREAWTBSN-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.41, ALogP 6.83, HBA 3, HBD 1, PSA 46.92, QED 0.32
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)nc(C(C)C)n2Cc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: SUALONLKJIMHSW-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 480.44, ALogP 7.4, HBA 3, HBD 1, PSA 46.92, QED 0.3
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)nc(C1CC1)n2Cc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: SRHLJEQJZNPDJU-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 478.42, ALogP 7.15, HBA 3, HBD 1, PSA 46.92, QED 0.31
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2Cc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: MDFUOJQRSMMZPM-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 506.36, ALogP 7.29, HBA 3, HBD 1, PSA 46.92, QED 0.3
Compound (SMILES): CCC(=O)c1nc2cc(C(=O)N[C@H](CC)c3ccccc3)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: AQXJTANCWNPZLC-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 494.42, ALogP 6.87, HBA 4, HBD 1, PSA 63.99, QED 0.27
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)nc(C)n2Cc1ccccc1Cl)c1ccccc1
InChIKey: WPTIHXIXPJYHMF-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 417.94, ALogP 5.93, HBA 3, HBD 1, PSA 46.92, QED 0.42
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)nc(C)n2Cc1cccc(Cl)c1)c1ccccc1
InChIKey: FZUXEORPSVSNHA-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 417.94, ALogP 5.93, HBA 3, HBD 1, PSA 46.92, QED 0.42
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)nc(C)n2Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: YBXPFAJXLHONMQ-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 417.94, ALogP 5.93, HBA 3, HBD 1, PSA 46.92, QED 0.42
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)nc(C)n2Cc1ccc(F)cc1)c1ccccc1
InChIKey: PUQMBFLXAIGUDG-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 401.49, ALogP 5.41, HBA 3, HBD 1, PSA 46.92, QED 0.47
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)nc(C)n2Cc1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIKey: LQZWVDAUABGSCQ-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.59, ALogP 4.68, HBA 5, HBD 1, PSA 81.06, QED 0.43
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)nc(C)n2Cc1ccc(C(N)=O)cc1)c1ccccc1
InChIKey: LNTKECBNHBAGAB-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.52, ALogP 4.37, HBA 4, HBD 2, PSA 90.01, QED 0.46
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)ncn2Cc1ccccc1F)c1ccccc1
InChIKey: GIWAFIZZLZFYBE-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 387.46, ALogP 5.1, HBA 3, HBD 1, PSA 46.92, QED 0.5
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)ncn2Cc1ccccc1OC)c1ccccc1
InChIKey: IPWDEWXWTMEDED-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 399.49, ALogP 4.97, HBA 4, HBD 1, PSA 56.15, QED 0.48
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)ncn2Cc1ccccc1S(C)(=O)=O)c1ccccc1
InChIKey: BVHNFKVNSHVVDH-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 447.56, ALogP 4.37, HBA 5, HBD 1, PSA 81.06, QED 0.46
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)ncn2Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: WMNPOHVYNADEHY-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 403.91, ALogP 5.62, HBA 3, HBD 1, PSA 46.92, QED 0.45
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)ncn2Cc1ccc(F)c(Cl)c1)c1ccccc1
InChIKey: QLPRQNYLYLYJRE-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 421.9, ALogP 5.76, HBA 3, HBD 1, PSA 46.92, QED 0.43
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)ncn2Cc1ccc(F)cc1F)c1ccccc1
InChIKey: HIBYGOLVUNXQLA-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 405.45, ALogP 5.24, HBA 3, HBD 1, PSA 46.92, QED 0.48
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)ncn2Cc1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: WAHMSRIRIAXTDF-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 438.36, ALogP 6.27, HBA 3, HBD 1, PSA 46.92, QED 0.39
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)ncn2Cc1ccc(Cl)cc1F)c1ccccc1
InChIKey: GFDMADAZGAOBRK-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 421.9, ALogP 5.76, HBA 3, HBD 1, PSA 46.92, QED 0.43
Compound (SMILES): CC(Oc1cc(-c2cnn(CC(=O)NCCCN(C)C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: SVTVYRAZHFXLAP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 509.41, ALogP 4.18, HBA 7, HBD 2, PSA 98.3, QED 0.31
Compound (SMILES): CC(Oc1cc(-c2cnn(CC3(O)CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: VHPWHKHEMDSMHE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 481.36, ALogP 4.65, HBA 7, HBD 2, PSA 95.42, QED 0.5
Compound (SMILES): CC(Oc1cc(-c2cnn(CC3CNC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: IEURRAGGWNFCGM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 436.32, ALogP 4.33, HBA 6, HBD 2, PSA 77.99, QED 0.56
Compound (SMILES): CC(Oc1cc(-c2cnn(CC3CN(CC(N)=O)C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: ZLWXGIXHQBMQNJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 493.37, ALogP 3.53, HBA 7, HBD 2, PSA 112.29, QED 0.46
Compound (SMILES): CC(Oc1cc(-c2cnn(C3CNC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: NUGLKXMTNVCMMF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 422.29, ALogP 4.26, HBA 6, HBD 2, PSA 77.99, QED 0.6
Compound (SMILES): CC(Oc1cc(-c2cnn([C@H]3CCNC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: FOYJLDDDNZOYPZ-IAXJKZSUSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 436.32, ALogP 4.65, HBA 6, HBD 2, PSA 77.99, QED 0.57
Compound (SMILES): CC(Oc1cc(-c2cnn(C3CCCNC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: WRFQMXGREAFPSC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): CC(Oc1cc(-c2cnn(C3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: VRFBKBFDZDKNBO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 451.33, ALogP 5.46, HBA 6, HBD 1, PSA 75.19, QED 0.52
Compound (SMILES): CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): Nc1ncc(-c2ccc(O)cc2)cc1OCc1c(Cl)cccc1Cl
InChIKey: UKLUNDRJHLHCRQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 361.23, ALogP 4.92, HBA 4, HBD 2, PSA 68.37, QED 0.69
Compound (SMILES): Nc1ncc(-c2ccc(OCCN3CCOCC3)cc2)cc1OCc1c(Cl)cccc1Cl
InChIKey: SWSODYAMDICARQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 474.39, ALogP 4.93, HBA 6, HBD 1, PSA 69.84, QED 0.5
Compound (SMILES): C[C@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-LBPRGKRZSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant C-terminal 6xHis-tagged MTH1 (3 to 156 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using dGTP as substrate measured after 30 mins by malachite green dye based inorganic phosphatase coupled absorbance assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCCCC1
InChIKey: ADYVYUZAGLIZLH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 374.48, ALogP 4.71, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C2(CCO)CCO
InChIKey: ZEEGWZQGMVWCSH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 substrate by FRET assay
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 394.47, ALogP 2.51, HBA 4, HBD 4, PSA 98.66, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCN(C)CC1
InChIKey: HLQKUQLBVLFLPP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 substrate by FRET assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 389.5, ALogP 3.47, HBA 3, HBD 2, PSA 61.44, QED 0.85