lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Nc2ncnc3cc4c(cc23)N(CCCN2CCOCC2)C(=O)CO4)cc1Cl
InChIKey: LNWBHCXDLOKRTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) preincubated for 30 mins followed by addition of 2x ATP-substrate mixture measured after 1 hr by Kinase Glo luminescent kinase assay
Measurement: IC50 = 162.7 nM (pChEMBL 6.789999961853027)
Descriptors: MW 467.96, ALogP 3.78, HBA 7, HBD 1, PSA 79.82, QED 0.59
Compound (SMILES): O=C1COc2cc3ncnc(Nc4cccc(F)c4)c3cc2N1CCCN1CCCCC1
InChIKey: NMGRSSSWULRTSA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) preincubated for 30 mins followed by addition of 2x ATP-substrate mixture measured after 1 hr by Kinase Glo luminescent kinase assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 435.5, ALogP 4.11, HBA 6, HBD 1, PSA 70.59, QED 0.63
Compound (SMILES): O=C1COc2cc3ncnc(Nc4cccc(Cl)c4)c3cc2N1CCCN1CCCCC1
InChIKey: ZJKRPPLQETVFOI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) preincubated for 30 mins followed by addition of 2x ATP-substrate mixture measured after 1 hr by Kinase Glo luminescent kinase assay
Measurement: IC50 = 115.9 nM (pChEMBL 6.940000057220459)
Descriptors: MW 451.96, ALogP 4.63, HBA 6, HBD 1, PSA 70.59, QED 0.59
Compound (SMILES): O=C1COc2cc3ncnc(Nc4cccc(Br)c4)c3cc2N1CCCN1CCCCC1
InChIKey: AMAVIRIRUUGUKX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) preincubated for 30 mins followed by addition of 2x ATP-substrate mixture measured after 1 hr by Kinase Glo luminescent kinase assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 496.41, ALogP 4.74, HBA 6, HBD 1, PSA 70.59, QED 0.53
Compound (SMILES): Cc1cccc(Nc2ncnc3cc4c(cc23)N(CCCN2CCCCC2)C(=O)CO4)c1
InChIKey: ILMWZZFUIORGEQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) preincubated for 30 mins followed by addition of 2x ATP-substrate mixture measured after 1 hr by Kinase Glo luminescent kinase assay
Measurement: IC50 = 456.2 nM (pChEMBL 6.340000152587891)
Descriptors: MW 431.54, ALogP 4.28, HBA 6, HBD 1, PSA 70.59, QED 0.63
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(CCCN2CCCCC2)C(=O)CO4)c1
InChIKey: ZEEDSYVPZWMHPQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) preincubated for 30 mins followed by addition of 2x ATP-substrate mixture measured after 1 hr by Kinase Glo luminescent kinase assay
Measurement: IC50 = 211.4 nM (pChEMBL 6.670000076293945)
Descriptors: MW 441.54, ALogP 3.96, HBA 6, HBD 1, PSA 70.59, QED 0.58
Compound (SMILES): O=C1COc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2N1CCCN1CCCCC1
InChIKey: QYARHCHQXFUEMO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) preincubated for 30 mins followed by addition of 2x ATP-substrate mixture measured after 1 hr by Kinase Glo luminescent kinase assay
Measurement: IC50 = 137.9 nM (pChEMBL 6.860000133514404)
Descriptors: MW 469.95, ALogP 4.77, HBA 6, HBD 1, PSA 70.59, QED 0.56
Compound (SMILES): CS(=O)(=O)O.Cc1oc2c(O)c3c(c(O)c2c1C(=O)N1CC[C@H](N)C1)C(=O)c1ccccc1C3=O
InChIKey: DKTINRPQDJMJSR-PPHPATTJSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full length human N-terminal GST-HIS6-tagged Aurora B expressed in sf9 cells by flashplate based radiometric 33pan-quinase assay
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.39, ALogP 2.1, HBA 7, HBD 3, PSA 134.07, QED 0.41
Compound (SMILES): CN(C)C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIKey: XUBJEDZHBUPBKL-CYBMUJFWSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 426.15, ALogP 4.24, HBA 3, HBD 1, PSA 28.4, QED 0.68
Compound (SMILES): C/C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: VQPMXTYBBIBWJS-NCELDCMTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 373.5, ALogP 5.31, HBA 3, HBD 1, PSA 32.7, QED 0.57
Compound (SMILES): C/C(=C(/c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
InChIKey: DFHBLNUDXVTIIS-SZXQPVLSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 399.53, ALogP 5.85, HBA 3, HBD 1, PSA 32.7, QED 0.51
Compound (SMILES): C/C(=C(/c1ccc(O)cc1)c1ccc(OCCN2CCCCC2)cc1)c1ccccc1
InChIKey: DQYOYKPEXFRMRE-XAYXJRQQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 413.56, ALogP 6.24, HBA 3, HBD 1, PSA 32.7, QED 0.47
Compound (SMILES): CC(=O)Oc1ccc(/C(=C(\C)c2ccccc2)c2ccc(OCCN(C)C)cc2)cc1
InChIKey: WRTPPNKLPHNGIQ-NHFJDJAPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 415.53, ALogP 5.53, HBA 4, HBD 0, PSA 38.77, QED 0.28
Compound (SMILES): CCCC(=O)Oc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCN(C)C)cc2)cc1
InChIKey: VOQJVTVQBYNZTP-IADYIPOJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 443.59, ALogP 6.31, HBA 4, HBD 0, PSA 38.77, QED 0.21
Compound (SMILES): CCCCCCCCCC(=O)Oc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCN(C)C)cc2)cc1
InChIKey: KVPKHBMAUZJRMT-NUDFZHEQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 527.75, ALogP 8.65, HBA 4, HBD 0, PSA 38.77, QED 0.08
Compound (SMILES): CC(=O)Oc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: DYOBVJBSGDMYED-IADYIPOJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 441.57, ALogP 6.07, HBA 4, HBD 0, PSA 38.77, QED 0.24
Compound (SMILES): CCCC(=O)Oc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: WOYOHLGLNFXJCR-QLTSDVKISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 469.63, ALogP 6.85, HBA 4, HBD 0, PSA 38.77, QED 0.18
Compound (SMILES): CCCCCCCCCC(=O)Oc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: APRXGOORLSVCDR-ONQIKCEGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis
Measurement: IC50 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 553.79, ALogP 9.19, HBA 4, HBD 0, PSA 38.77, QED 0.08
Compound (SMILES): CC(=O)Oc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: VWFHTBKIJAXKMM-WMMMYUQOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 455.6, ALogP 6.46, HBA 4, HBD 0, PSA 38.77, QED 0.22
Compound (SMILES): CCCC(=O)Oc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: AORALRKWFBWVFP-MKCFTUBBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis
Measurement: IC50 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 483.65, ALogP 7.24, HBA 4, HBD 0, PSA 38.77, QED 0.17
Compound (SMILES): CCCCCCCCCC(=O)Oc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: LLVNOWIAZUYIKY-NXKIGICWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 567.81, ALogP 9.58, HBA 4, HBD 0, PSA 38.77, QED 0.07
Compound (SMILES): O=C1OCC/C1=C\c1ccc2c(c1)CCCO2
InChIKey: JZCVQLIASALOPP-FMIVXFBMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.26, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.55
Compound (SMILES): COc1ccc(/C=C2\CCCOC2=O)cc1
InChIKey: TZQCWGJVIDIVCF-PKNBQFBNSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human GST-tagged CLK1 catalytic domain (129 to 484 residues) expressed in Escherichia coli using GRSRSRSRSRSRSRSR as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 218.25, ALogP 2.42, HBA 3, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): COc1ccc(/C=C2\CC(C)OC2=O)cc1
InChIKey: ONYWBNVSVNXDNV-DHZHZOJOSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human GST-tagged CLK1 catalytic domain (129 to 484 residues) expressed in Escherichia coli using GRSRSRSRSRSRSRSR as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 218.25, ALogP 2.41, HBA 3, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): O=C1OCC/C1=C\c1ccc2c(c1)CCO2
InChIKey: UKFPGYWBGLNLOJ-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 216.24, ALogP 1.95, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): CC1C/C(=C\c2ccc3c(c2)CCO3)C(=O)O1
InChIKey: WBCONKPHYUGGFA-XYOKQWHBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.26, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.55
Compound (SMILES): O=C1OCC/C1=C\c1ccc2ncsc2c1
InChIKey: FMOOGIYSVBVFIT-WEVVVXLNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.28, ALogP 2.63, HBA 4, HBD 0, PSA 39.19, QED 0.56
Compound (SMILES): O=C1OCC/C1=C\c1ccc2c(c1)OCCO2
InChIKey: AGAPXMAFESZJGN-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.24, ALogP 1.79, HBA 4, HBD 0, PSA 44.76, QED 0.55
Compound (SMILES): CC1C/C(=C\c2ccc3ncsc3c2)C(=O)O1
InChIKey: MTQKRKLSQROTRY-BJMVGYQFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.3, ALogP 3.02, HBA 4, HBD 0, PSA 39.19, QED 0.57
Compound (SMILES): COc1ccc(/C=C2\NC(=O)SC2=O)cc1
InChIKey: HGZJFYKLDIBVKD-TWGQIWQCSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human GST-tagged CLK1 catalytic domain (129 to 484 residues) expressed in Escherichia coli using GRSRSRSRSRSRSRSR as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 235.26, ALogP 2.02, HBA 4, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): COc1ccc(/C=C2/SC(=S)NC2=O)cc1
InChIKey: ORGCJYCWFZQEFX-RMKNXTFCSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human GST-tagged CLK1 catalytic domain (129 to 484 residues) expressed in Escherichia coli using GRSRSRSRSRSRSRSR as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 251.33, ALogP 2.18, HBA 4, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2c(c1)CCO2
InChIKey: DMARRXYRWLAEFB-POHAHGRESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.34, ALogP 2.11, HBA 4, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2ncsc2c1
InChIKey: TWNKLQGDXMYCCB-WTKPLQERSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.38, ALogP 2.79, HBA 5, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2ncccc2c1
InChIKey: ZFGAUFCQRUSRCF-XFFZJAGNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 2.72, HBA 4, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): O=C1NC(=S)N/C1=C\c1ccc2ncsc2c1
InChIKey: KVKWXEDCCDYLBI-BAQGIRSFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.33, ALogP 1.64, HBA 4, HBD 2, PSA 54.02, QED 0.61
Compound (SMILES): O=C1COc2ccc(CCc3ccc(F)cc3F)cc2N1
InChIKey: RSNQGKQXPUVXFF-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) preincubated for 1 hr measured after 30 mins by microbeta plate reader analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 289.28, ALogP 3.08, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): O=C1COc2ccc(C#Cc3ccc(F)cc3F)cc2N1
InChIKey: MKZZKDPWAROYHE-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) preincubated for 1 hr measured after 30 mins by microbeta plate reader analysis
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 285.25, ALogP 2.7, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): O=C1COc2ccc(/C=C/c3ccc(F)cc3F)cc2N1
InChIKey: UMHSVELWYFWVMS-HNQUOIGGSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) preincubated for 1 hr measured after 30 mins by microbeta plate reader analysis
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 287.26, ALogP 3.47, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): O=C1COc2ccc(/C=C\c3ccc(F)cc3F)cc2N1
InChIKey: UMHSVELWYFWVMS-IWQZZHSRSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) preincubated for 1 hr measured after 30 mins by microbeta plate reader analysis
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 287.26, ALogP 3.47, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): O=C1COc2ccc(COc3ccc(F)cc3F)cc2N1
InChIKey: GGSWEJYRPYDMKC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) preincubated for 1 hr measured after 30 mins by microbeta plate reader analysis
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 291.25, ALogP 2.87, HBA 3, HBD 1, PSA 47.56, QED 0.95
Compound (SMILES): O=C1COc2ccc(/C=C(\c3ccccc3)c3ccc(F)cc3F)cc2N1
InChIKey: DYAWCTLGJUXTGK-VCHYOVAHSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) preincubated for 1 hr measured after 30 mins by microbeta plate reader analysis
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 363.36, ALogP 4.88, HBA 2, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): CN(Cc1ccc2c(c1)NC(=O)CO2)c1ccc(F)cc1F
InChIKey: OTEQPCXYKUYMJO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) preincubated for 1 hr measured after 30 mins by microbeta plate reader analysis
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 304.3, ALogP 2.93, HBA 3, HBD 1, PSA 41.57, QED 0.95
Compound (SMILES): O=C1COc2ccc(N(Cc3cccnc3)c3ccc(F)cc3)cc2N1
InChIKey: VJYXOWPQLCEEID-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) preincubated for 1 hr measured after 30 mins by microbeta plate reader analysis
Measurement: Ki = 1452 nM (pChEMBL 5.840000152587891)
Descriptors: MW 349.37, ALogP 3.89, HBA 4, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): O=C1COc2ccc(S(=O)(=O)N(Cc3cccnc3)c3ccc(F)cc3)cc2N1
InChIKey: HLSUJBWPGQXSOK-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) preincubated for 1 hr measured after 30 mins by microbeta plate reader analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 413.43, ALogP 2.95, HBA 5, HBD 1, PSA 88.6, QED 0.69
Compound (SMILES): O=c1[nH]c2ccc(/C=C3\c4ccccc4COc4cc(F)ccc43)cc2[nH]1
InChIKey: VVDCAXNCFQUBMK-GIJQJNRQSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) preincubated for 1 hr measured after 30 mins by microbeta plate reader analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 358.37, ALogP 4.48, HBA 2, HBD 2, PSA 57.88, QED 0.53
Compound (SMILES): O=S1(=O)Cc2ccc(/C=C3\c4ccccc4COc4cc(F)ccc43)cc2N1
InChIKey: RFZNISWQLISKAA-AWQFTUOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) preincubated for 1 hr measured after 30 mins by microbeta plate reader analysis
Measurement: Ki = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 393.44, ALogP 4.56, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): O=C1CCc2c(/C=C3\c4ccccc4COc4cc(F)ccc43)cccc21
InChIKey: BKVOJUMRHPALSJ-WSDLNYQXSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) preincubated for 1 hr measured after 30 mins by microbeta plate reader analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 356.4, ALogP 5.44, HBA 2, HBD 0, PSA 26.3, QED 0.58
Compound (SMILES): OC1CCc2c(/C=C3\c4ccccc4COc4cc(F)ccc43)cccc21
InChIKey: UOJKBHZFSVNGQE-WSDLNYQXSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) preincubated for 1 hr measured after 30 mins by microbeta plate reader analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 358.41, ALogP 5.29, HBA 2, HBD 1, PSA 29.46, QED 0.64
Compound (SMILES): C[N+]1([O-])CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12
InChIKey: SPOXLGWYPOBCPZ-OEAKJJBVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 16986 nM (pChEMBL 4.769999980926514)
Descriptors: MW 456.52, ALogP 5.24, HBA 3, HBD 1, PSA 61.39, QED 0.4
Compound (SMILES): O=C(O)CCN1CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12
InChIKey: USPGQEVDVWVOTF-BUVRLJJBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 12572 nM (pChEMBL 4.900000095367432)
Descriptors: MW 498.55, ALogP 5.07, HBA 4, HBD 2, PSA 78.87, QED 0.53
Compound (SMILES): CN(C)CC(=O)N1CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12
InChIKey: BYMHEMITBJZMDH-MFKUBSTISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 3259 nM (pChEMBL 5.489999771118164)
Descriptors: MW 511.6, ALogP 4.68, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=c1[nH]c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc2n1[C@@H]1C[C@@H]2COCCN2C1
InChIKey: CZHIJMGMBQCQDA-ISGJEAITSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 483.54, ALogP 4.6, HBA 5, HBD 1, PSA 59.49, QED 0.45
Compound (SMILES): O=C1COc2ccc(/C=C3\c4ccccc4COc4cc(F)ccc43)cc2N1
InChIKey: IGQHIUNZKLGBMZ-DJKKODMXSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) preincubated for 1 hr measured after 30 mins by microbeta plate reader analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 373.38, ALogP 4.64, HBA 3, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): CN1CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12
InChIKey: DADKNPLCFNNWII-OEAKJJBVSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) preincubated for 1 hr measured after 30 mins by microbeta plate reader analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 440.52, ALogP 5.22, HBA 3, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): O=C1COc2ccc(CN3c4ccccc4COc4cc(F)ccc43)cc2N1
InChIKey: YIJXPXUAVWVXFR-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) preincubated for 1 hr measured after 30 mins by microbeta plate reader analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 376.39, ALogP 4.39, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): O=C1COc2ccc(S(=O)(=O)N3c4ccccc4COc4cc(F)ccc43)cc2N1
InChIKey: BKJYVCPUKCJUBJ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) preincubated for 1 hr measured after 30 mins by microbeta plate reader analysis
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 426.43, ALogP 3.58, HBA 5, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): Cl.O=C1Nc2cc(S(=O)(=O)N3c4ccccc4COc4cc(F)ccc43)ccc2C12CCNCC2
InChIKey: TZVFUCLTOCTYIF-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) preincubated for 1 hr measured after 30 mins by microbeta plate reader analysis
Measurement: Ki = 5491 nM (pChEMBL 5.260000228881836)
Descriptors: MW 479.53, ALogP 3.82, HBA 5, HBD 2, PSA 87.74, QED 0.58
Compound (SMILES): Cl.O=C1Nc2cc(CN3c4ccccc4COc4cc(F)ccc43)ccc2C12CCNCC2
InChIKey: SXJRNLWTTDOWHM-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) preincubated for 1 hr measured after 30 mins by microbeta plate reader analysis
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 429.5, ALogP 4.63, HBA 4, HBD 2, PSA 53.6, QED 0.62
Compound (SMILES): Cl.O=C(c1ccc2c(c1)NC(=O)C21CCNCC1)N1c2ccccc2COc2cc(F)ccc21
InChIKey: COGIDZVCLUUWGL-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) preincubated for 1 hr measured after 30 mins by microbeta plate reader analysis
Measurement: Ki = 1092 nM (pChEMBL 5.960000038146973)
Descriptors: MW 443.48, ALogP 4.27, HBA 4, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): CC1(C)OC(=S)Nc2ccc(S(=O)(=O)N3c4ccccc4COc4cc(F)ccc43)cc21
InChIKey: AXXQTTPUMYEBOV-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) preincubated for 1 hr measured after 30 mins by microbeta plate reader analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 470.55, ALogP 5.21, HBA 5, HBD 1, PSA 67.87, QED 0.52
Compound (SMILES): Cl.O=C1Nc2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc2C12CCNCC2
InChIKey: UDNYNGAZSRXBTA-PNAHYYPNSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) preincubated for 1 hr measured after 30 mins by microbeta plate reader analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 426.49, ALogP 4.88, HBA 3, HBD 2, PSA 50.36, QED 0.58
Compound (SMILES): O=C(O)CSc1ncnc2[nH]ccc12
InChIKey: YRQMTKMJWXGZOE-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 209.23, ALogP 1.13, HBA 4, HBD 2, PSA 78.87, QED 0.58
Compound (SMILES): Cc1sc2ncnc(SCC(=O)NC#N)c2c1C
InChIKey: IYWKTWXJEUVFRB-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 278.36, ALogP 2, HBA 6, HBD 1, PSA 78.67, QED 0.4
Compound (SMILES): Cc1sc2ncnc(SCC(=O)NO)c2c1C
InChIKey: KHQBSIYHOSUMOC-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 269.35, ALogP 1.91, HBA 6, HBD 2, PSA 75.11, QED 0.39
Compound (SMILES): COC(=O)CSc1ncnc2sc(C)c(C)c12
InChIKey: CLEWZMBGKWSZLI-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 268.36, ALogP 2.57, HBA 6, HBD 0, PSA 52.08, QED 0.49
Compound (SMILES): CNC(=O)CSc1ncnc2sc(C)c(C)c12
InChIKey: FJYWXICXLSJJQO-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 267.38, ALogP 2.15, HBA 5, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): Cc1sc2ncnc(SCC(N)=O)c2c1C
InChIKey: JTVCTWHVKVPHOZ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 253.35, ALogP 1.89, HBA 5, HBD 1, PSA 68.87, QED 0.67
Compound (SMILES): Cc1sc2ncnc(SCC(=O)NS(C)(=O)=O)c2c1C
InChIKey: WUQANFJXDAKQKB-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 1462 nM (pChEMBL 5.829999923706055)
Descriptors: MW 331.44, ALogP 1.48, HBA 7, HBD 1, PSA 89.02, QED 0.67
Compound (SMILES): Cc1sc2ncnc(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)c2c1C
InChIKey: UWLRMZVCNCLEFE-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 400.53, ALogP 3.85, HBA 6, HBD 1, PSA 78.95, QED 0.4
Compound (SMILES): Cc1sc2ncnc(SCC(=O)c3ccc(CNC(=O)C4CC4)o3)c2c1C
InChIKey: XPXNOZJLJKQYGV-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 401.51, ALogP 3.9, HBA 7, HBD 1, PSA 85.09, QED 0.37
Compound (SMILES): Cc1sc2ncnc(SCC(=O)c3c[nH]c(CNS(=O)(=O)C4CC4)c3)c2c1C
InChIKey: MFGFOSFPBTUNJN-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 436.58, ALogP 3.19, HBA 7, HBD 2, PSA 104.81, QED 0.32
Compound (SMILES): Cc1sc2ncnc(SCC(=O)c3ccc(CNC(=O)C(C)C)o3)c2c1C
InChIKey: OBCZEYDEDZIPHU-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 403.53, ALogP 4.15, HBA 7, HBD 1, PSA 85.09, QED 0.36
Compound (SMILES): CCc1c(C)sc2ncnc(SCC(=O)O)c12
InChIKey: TWARZOARNQSYJR-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 21928 nM (pChEMBL 4.659999847412109)
Descriptors: MW 268.36, ALogP 2.74, HBA 5, HBD 1, PSA 63.08, QED 0.68
Compound (SMILES): CCc1sc2ncnc(SCC(=O)O)c2c1C
InChIKey: HRNHKHYDKFWGCU-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 268.36, ALogP 2.74, HBA 5, HBD 1, PSA 63.08, QED 0.68
Compound (SMILES): Cc1c(Br)sc2ncnc(SCC(=O)O)c12
InChIKey: CLPHGHQIGKEGSD-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 319.2, ALogP 2.94, HBA 5, HBD 1, PSA 63.08, QED 0.7
Compound (SMILES): Cc1sc2ncnc(SCC(=O)O)c2c1Br
InChIKey: MOVLEWGBENPEEB-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 319.2, ALogP 2.94, HBA 5, HBD 1, PSA 63.08, QED 0.7
Compound (SMILES): Cc1c(Cl)sc2ncnc(SCC(=O)O)c12
InChIKey: PKGGSZKGTOAVHZ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 274.75, ALogP 2.83, HBA 5, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): Cc1sc2ncnc(SCC(=O)O)c2c1Cl
InChIKey: XEVLMTSZUBIPOS-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 274.75, ALogP 2.83, HBA 5, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): CCc1sc2ncnc(SCC(=O)O)c2c1Cl
InChIKey: ZLNPQUXVLOEALN-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 288.78, ALogP 3.08, HBA 5, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): CC(C)c1sc2ncnc(SCC(=O)O)c2c1Cl
InChIKey: TUDBPRPGAXLCMB-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 302.81, ALogP 3.64, HBA 5, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): O=C(O)CSc1ncnc2sc(C3CC3)c(Cl)c12
InChIKey: SLUZGKQKAJXLHX-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 300.79, ALogP 3.4, HBA 5, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): CCCc1sc2ncnc(SCC(=O)O)c2c1Cl
InChIKey: CYHHJPCBHQHLLN-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 302.81, ALogP 3.47, HBA 5, HBD 1, PSA 63.08, QED 0.68
Compound (SMILES): Cc1sc2c(SCC(=O)O)ncnc2c1Cl
InChIKey: JMTOAQLDOBZKCY-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 1965 nM (pChEMBL 5.710000038146973)
Descriptors: MW 274.75, ALogP 2.83, HBA 5, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): Cc1c(Cl)sc2c(SCC(=O)O)ncnc12
InChIKey: CFQQWZICYFNHKC-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 274.75, ALogP 2.83, HBA 5, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): Cc1c(Br)sc2c(SCC(=O)O)ncnc12
InChIKey: KTRCEQYRGMEXIV-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 319.2, ALogP 2.94, HBA 5, HBD 1, PSA 63.08, QED 0.7
Compound (SMILES): Cc1sc2c(SCC(=O)O)ncnc2c1C
InChIKey: TYPZZSXRRVYFKT-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 254.34, ALogP 2.48, HBA 5, HBD 1, PSA 63.08, QED 0.67
Compound (SMILES): Cc1sc2c(SCC(=O)O)ncnc2c1C1CC1
InChIKey: ZWZXFAFCRNTNAA-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 280.37, ALogP 3.05, HBA 5, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): O=C(O)CSc1ncnc2c(C3CC3)c(Cl)sc12
InChIKey: LJYRIWUQISYYHA-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of NOTUM in human HEK293S cells harbouring TCF/LEF luciferase reporter gene assessed as activation wnt signalling pathway incubated for 10 mins followed by wnt-3A addition further incubated for 1 hr by steady-glo luciferase assay
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 300.79, ALogP 3.4, HBA 5, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): O=C(O)CSc1ncnc2c(C3CC3)c(C(F)(F)F)sc12
InChIKey: CCIVFZSBGGHSSZ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 334.34, ALogP 3.76, HBA 5, HBD 1, PSA 63.08, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCc3ccc(I)cc3)n2)cc1
InChIKey: ORUXSSHNISKZNE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 533.31, ALogP 4.78, HBA 5, HBD 1, PSA 71.95, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(OCc3ccc(I)cc3)n2)cc1
InChIKey: RMGDLMHHJZVGLT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.3, ALogP 4.75, HBA 5, HBD 0, PSA 69.15, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCc3ccc(I)cc3)n2)cc1
InChIKey: HYVSMLRHBKHYIA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.3, ALogP 4.03, HBA 5, HBD 2, PSA 97.97, QED 0.48
Compound (SMILES): CC(=O)Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCN(S(C)(=O)=O)CC2)c(C(F)(F)F)c1
InChIKey: ICVCYWDWDXHOQA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using ULight-4E-BP1 peptide as substrate after 1 hr by Lance ultra assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 634.68, ALogP 6.25, HBA 7, HBD 2, PSA 107.53, QED 0.23
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3c(NC(=O)C(C)(C)C)cnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1
InChIKey: HPVMIGRBYIWORF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using ULight-4E-BP1 peptide as substrate after 1 hr by Lance ultra assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 640.71, ALogP 7.87, HBA 6, HBD 2, PSA 90.46, QED 0.2
Compound (SMILES): COc1cccc(NC(=O)Nc2cncc3nc(-c4ccccc4)cnc23)c1
InChIKey: HDJKZMBKHFPSSU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) after 1 hr by Alphascreen assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)Nc2cncc3nc(-c4ccccc4)cnc23)cc1
InChIKey: GPWYEGZCLUSIDX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) after 1 hr by Alphascreen assay
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): C=CCNC(=O)Nc1cncc2nc(-c3ccccc3)cnc12
InChIKey: ROVFNLCGTHSKOF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) after 1 hr by Alphascreen assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 305.34, ALogP 3, HBA 4, HBD 2, PSA 79.8, QED 0.73
Compound (SMILES): Fc1ccc(Nc2cncc3nc(-c4ccccc4)cnc23)cc1Cl
InChIKey: IUZVIJYTCSDYGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.78, ALogP 5.23, HBA 4, HBD 1, PSA 50.7, QED 0.55
Compound (SMILES): c1ccc(-c2cnc3c(Nc4ccc(N5CCCCC5)cc4)cncc3n2)cc1
InChIKey: VAIRWATWZQOTMN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) after 1 hr by Alphascreen assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): c1ccc(Nc2cncc3nc(-c4ccc(N5CCCCC5)cc4)cnc23)cc1
InChIKey: FOGGTLYHDTZVPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): COc1cccc(Nc2cncc3nc(-c4ccc(N5CCCCC5)cc4)cnc23)c1
InChIKey: SNSKMGFZGTWQSI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.51, ALogP 5.43, HBA 6, HBD 1, PSA 63.17, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)Nc2nccc3nc(-c4ccccc4)cnc23)c1
InChIKey: MVWVWWBAONWJOC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): CCNC(=O)Nc1nccc2nc(-c3ccccc3)cnc12
InChIKey: WALGXADGJIZYNY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.33, ALogP 2.83, HBA 4, HBD 2, PSA 79.8, QED 0.78
Compound (SMILES): C#Cc1cccc(Nc2nccc3nc(-c4ccccc4)cnc23)c1
InChIKey: SZVCJSVITVKTQV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 4.42, HBA 4, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): COc1ccccc1Nc1nccc2nc(-c3ccccc3)cnc12
InChIKey: ZEYJXRCHEFTSTA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): COc1cccc(Nc2nccc3nc(-c4ccccc4)cnc23)c1
InChIKey: MKYBMEVSJFNENA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): COc1ccc(Nc2nccc3nc(-c4ccccc4)cnc23)cc1
InChIKey: LEZPQBWEYFVLLL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6