lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CNC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)n1
InChIKey: OBDLNYHRTWATOW-QEAQXCLQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 = 12390 nM (pChEMBL 4.909999847412109)
Descriptors: MW 619.78, ALogP 6.56, HBA 8, HBD 2, PSA 115.85, QED 0.13
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C(Cc3ccc(F)cc3)N(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: OEOIRLZBJMOEMP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR kinase (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 5.78 nM (pChEMBL 8.239999771118164)
Descriptors: MW 664.74, ALogP 4.61, HBA 9, HBD 2, PSA 123.24, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)CN(Cc3ccccc3)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: HDDRSIIMSWLFOP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR kinase (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 6.26 nM (pChEMBL 8.199999809265137)
Descriptors: MW 632.73, ALogP 4.43, HBA 9, HBD 2, PSA 123.24, QED 0.26
Compound (SMILES): CP(=O)(O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1O
InChIKey: YCTZDNRMKSWCHF-NYMZXIIRSA-N
Target: N-acetylglucosamine-6-phosphate deacetylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y303
Assay: Inhibition of NagA (unknown origin)
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 337.16, ALogP -2.69, HBA 7, HBD 7, PSA 186.01, QED 0.26
Compound (SMILES): Cc1ccc2c(ccn2C[C@@H]2C/C=C\C[C@H](c3ccc(CP(C)(=O)O)cc3)[C@H](CC(=O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1
InChIKey: GKPLNLNZNRSHFH-AOUCDFCZSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to SH2 domain of GRB2 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 761.86, ALogP 4.49, HBA 7, HBD 6, PSA 209.92, QED 0.13
Compound (SMILES): Cc1ccoc1-c1cc(-c2ccc(Br)cc2)[nH]c(=N)c1C#N
InChIKey: XOLCGWDVMSQFRZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAP kinase (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 354.21, ALogP 4.36, HBA 3, HBD 2, PSA 76.57, QED 0.72
Compound (SMILES): N#Cc1c(-c2ccc(Cl)c(Cl)c2)cc(-c2ccc(Br)cc2)[nH]c1=N
InChIKey: RAQKWKYAZGAKAI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAP kinase (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.11, ALogP 5.77, HBA 2, HBD 2, PSA 63.43, QED 0.54
Compound (SMILES): COC(c1ccc(C)cc1)c1cnn2c(-c3ccccc3)cc3c(Cl)cccc3c12
InChIKey: NCVAUPXBLJMLMS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase (unknown origin)
Measurement: IC50 = 13430 nM (pChEMBL 4.869999885559082)
Descriptors: MW 412.92, ALogP 6.85, HBA 3, HBD 0, PSA 26.53, QED 0.32
Compound (SMILES): Clc1ccc2c(-c3c(-c4ccc(Cl)c(Cl)c4)ncn3CC3CC3)c[nH]c2c1
InChIKey: XTEAPLLFYDWQEU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 ( unknown origin) by NMR analysis
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.74, ALogP 7.07, HBA 2, HBD 1, PSA 33.61, QED 0.38
Compound (SMILES): COC(=O)[C@]1(c2ccccc2)N=CN(CC2CC2)[C@H]1c1ccc(Cl)cc1
InChIKey: KKPFCCCQGQMYFC-PZJWPPBQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 ( unknown origin) by NMR analysis
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 368.86, ALogP 4.2, HBA 4, HBD 0, PSA 41.9, QED 0.74
Compound (SMILES): O=C1Nc2ccccc2C12/C(=N\CC1CC1)NC(=S)N2CC1CC1
InChIKey: SNWJRLBOESACRE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 ( unknown origin) by NMR analysis
Measurement: Kd = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 340.45, ALogP 2.24, HBA 3, HBD 2, PSA 56.73, QED 0.83
Compound (SMILES): O=C(CC(NC(=O)C1CC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: MBZAXKNMUWTLID-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 ( unknown origin) by NMR analysis
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 362.26, ALogP 4.83, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): Clc1ccc([C@@H]2c3nnnn3-c3ccccc3N2CC2CC2)cc1
InChIKey: LLBMBJSSNZJMLU-QGZVFWFLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 ( unknown origin) by NMR analysis
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 337.81, ALogP 3.64, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C(\Nc2ccc(Cl)cc2)NC(C)(C)C)cc1
InChIKey: WOONCZIEXCOTGU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 ( unknown origin) by NMR analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 379.91, ALogP 4.19, HBA 2, HBD 2, PSA 70.56, QED 0.62
Compound (SMILES): Oc1ccc2ccccc2c1C(NC1CCCCC1)c1ccc(Cl)cc1
InChIKey: DGUUZVKCEKLVKO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 ( unknown origin) by NMR analysis
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 365.9, ALogP 6.21, HBA 2, HBD 2, PSA 32.26, QED 0.58
Compound (SMILES): Clc1ccc2c(C(NCC3CC3)c3cccc4ccccc34)c[nH]c2c1
InChIKey: BNFPNYAGULOZSX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 ( unknown origin) by NMR analysis
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 360.89, ALogP 6.06, HBA 1, HBD 2, PSA 27.82, QED 0.44
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)sc(N)c1C(=O)N1CCCCC1
InChIKey: MVXZTTIEEVXNGW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 ( unknown origin) by NMR analysis
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 508.04, ALogP 6.6, HBA 5, HBD 2, PSA 88.42, QED 0.3
Compound (SMILES): O=C(O)[C@H]1c2ccccc2C(=O)N(Cc2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1
InChIKey: XIYILCWDRBCFJW-LEWJYISDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 ( unknown origin) by NMR analysis
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 426.3, ALogP 5.56, HBA 2, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): COCCNC(=O)[C@H]1c2ccccc2C(=O)N(Cc2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1
InChIKey: WFBGXSNIRYDHLU-BJKOFHAPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 ( unknown origin) by NMR analysis
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 483.4, ALogP 5.24, HBA 3, HBD 1, PSA 58.64, QED 0.47
Compound (SMILES): CN1CCN(CCNC(=O)[C@H]2c3ccccc3C(=O)N(Cc3ccc(Cl)cc3)[C@@H]2c2c[nH]c3cc(Cl)ccc23)CC1
InChIKey: STXIATKXBRTSLG-XZWHSSHBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 ( unknown origin) by NMR analysis
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 590.56, ALogP 5.32, HBA 4, HBD 2, PSA 71.68, QED 0.31
Compound (SMILES): O=C1C(O)=C(c2ccccc2)C(c2ccc(Cl)cc2)N1Cc1ccc(Cl)cc1
InChIKey: JBLWOQCDCQYUKI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 in p53-deficient human PA-1 cells
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 410.3, ALogP 6.05, HBA 2, HBD 1, PSA 40.54, QED 0.57
Compound (SMILES): CCOc1ccc(-c2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: JRAWQXYLJRIVTB-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human His-tagged VHR phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 331.44, ALogP 6.03, HBA 3, HBD 0, PSA 22.12, QED 0.46
Compound (SMILES): Cc1ccc2nc(-c3cccs3)c(NCc3ccc4c(c3)OCO4)n2c1
InChIKey: CIZKJNIGNRWKEX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of human FXR expressed in human HeLa cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 363.44, ALogP 4.71, HBA 6, HBD 1, PSA 47.79, QED 0.57
Compound (SMILES): CCN(CC(=O)O)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3OC)cc2)c1
InChIKey: PTVGLYCCRJTXSW-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human muscle recombinant GYS1 assessed as glycogen synthesis by coupled enzyme assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 455.46, ALogP 4.77, HBA 4, HBD 1, PSA 76.07, QED 0.5
Compound (SMILES): COc1cc(F)c(F)cc1-c1ccc(OCc2cccc(CNCC(=O)O)c2)cc1
InChIKey: KIGBNDLCTFMATG-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human muscle recombinant GYS1 assessed as glycogen synthesis by coupled enzyme assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 413.42, ALogP 4.39, HBA 4, HBD 2, PSA 67.79, QED 0.54
Compound (SMILES): CCN(CC(=O)O)Cc1cccc(COc2ccc(-c3cc(F)c(F)cc3OC)cc2)c1
InChIKey: VSXIPKWUFFGGHY-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human muscle recombinant GYS1 assessed as glycogen synthesis by coupled enzyme assay
Measurement: EC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 441.47, ALogP 5.13, HBA 4, HBD 1, PSA 59, QED 0.47
Compound (SMILES): CCC(=O)N(CC(=O)O)Cc1cccc(COc2ccc(-c3cc(F)c(F)cc3OC)cc2)c1
InChIKey: YUSCETPWMPISBS-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human muscle recombinant GYS1 assessed as glycogen synthesis by coupled enzyme assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 469.48, ALogP 5.04, HBA 4, HBD 1, PSA 76.07, QED 0.45
Compound (SMILES): COc1cc(F)c(F)cc1-c1ccc(OCc2cccc(CN(CC(=O)O)C(=O)C3CCC3)c2)cc1
InChIKey: DJIPLFHPKVLYHV-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human muscle recombinant GYS1 assessed as glycogen synthesis by coupled enzyme assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 495.52, ALogP 5.43, HBA 4, HBD 1, PSA 76.07, QED 0.41
Compound (SMILES): COc1cc(F)c(F)cc1-c1ccc(OCc2cccc(CN(CC(=O)O)C(=O)C(C)(C)C)c2)cc1
InChIKey: PCLCCYBOCNZOFH-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human muscle recombinant GYS1 assessed as glycogen synthesis by coupled enzyme assay
Measurement: EC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 497.54, ALogP 5.68, HBA 4, HBD 1, PSA 76.07, QED 0.41
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(COc2ccc(-c3cc(F)c(F)cc3OC)cc2)c1
InChIKey: OAZUQMPQRPAACY-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human muscle recombinant GYS1 assessed as glycogen synthesis by coupled enzyme assay
Measurement: EC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 471.46, ALogP 4.87, HBA 5, HBD 1, PSA 85.3, QED 0.48
Compound (SMILES): COc1cc(F)c(F)cc1-c1ccc(OCc2cccc(CN(CC(=O)O)C(=O)OC(C)C)c2)cc1
InChIKey: SUJKYAGMSRXELK-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human muscle recombinant GYS1 assessed as glycogen synthesis by coupled enzyme assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 499.51, ALogP 5.65, HBA 5, HBD 1, PSA 85.3, QED 0.39
Compound (SMILES): CCS(=O)(=O)N(CC(=O)O)Cc1cccc(COc2ccc(-c3cc(F)c(F)cc3OC)cc2)c1
InChIKey: DJYRDWJHGSHICA-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human muscle recombinant GYS1 assessed as glycogen synthesis by coupled enzyme assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 505.54, ALogP 4.46, HBA 5, HBD 1, PSA 93.14, QED 0.41
Compound (SMILES): COc1cc(F)c(F)cc1-c1ccc(OCc2cccc(CN3C(=O)CC[C@H]3C(=O)O)c2)cc1
InChIKey: SSAOQHFAIIDNFH-QHCPKHFHSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human muscle recombinant GYS1 assessed as glycogen synthesis by coupled enzyme assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 467.47, ALogP 4.8, HBA 4, HBD 1, PSA 76.07, QED 0.52
Compound (SMILES): COc1cc(F)c(F)cc1-c1ccc(OCc2cccc(CN3C(C(=O)O)CCS3(=O)=O)c2)cc1
InChIKey: RBVRHZNQHPUHDB-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human muscle recombinant GYS1 assessed as glycogen synthesis by coupled enzyme assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 503.52, ALogP 4.21, HBA 5, HBD 1, PSA 93.14, QED 0.5
Compound (SMILES): O=C(O)[C@@H]1CCS(=O)(=O)N1Cc1cccc(COc2ccc(-c3cc(F)c(F)cc3F)cc2)c1
InChIKey: MCAJNOMQZFSKQR-QHCPKHFHSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human muscle recombinant GYS1 assessed as glycogen synthesis by coupled enzyme assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 491.49, ALogP 4.34, HBA 4, HBD 1, PSA 83.91, QED 0.5
Compound (SMILES): O=C(O)[C@H]1CCS(=O)(=O)N1Cc1cccc(COc2ccc(-c3cc(F)c(F)cc3F)cc2)c1
InChIKey: MCAJNOMQZFSKQR-HSZRJFAPSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human muscle recombinant GYS1 assessed as glycogen synthesis by coupled enzyme assay
Measurement: EC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 491.49, ALogP 4.34, HBA 4, HBD 1, PSA 83.91, QED 0.5
Compound (SMILES): COc1cc(F)c(F)cc1-c1ccc(OCc2cccc(CN3[C@H](C(=O)O)CCS3(=O)=O)c2)cc1
InChIKey: RBVRHZNQHPUHDB-QHCPKHFHSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human muscle recombinant GYS1 assessed as glycogen synthesis by coupled enzyme assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 503.52, ALogP 4.21, HBA 5, HBD 1, PSA 93.14, QED 0.5
Compound (SMILES): COc1cc(F)c(F)cc1-c1ccc(OCc2cccc(CN3[C@@H](C(=O)O)CCS3(=O)=O)c2)cc1
InChIKey: RBVRHZNQHPUHDB-HSZRJFAPSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human muscle recombinant GYS1 assessed as glycogen synthesis by coupled enzyme assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 503.52, ALogP 4.21, HBA 5, HBD 1, PSA 93.14, QED 0.5
Compound (SMILES): O=C(O)[C@@H]1CCS(=O)(=O)N1Cc1cccc(COc2ccc(-c3cc(F)c(F)cc3Cl)cc2)c1
InChIKey: AJBUTTPOUMRBFH-QHCPKHFHSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human muscle recombinant GYS1 assessed as glycogen synthesis by coupled enzyme assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 507.94, ALogP 4.85, HBA 4, HBD 1, PSA 83.91, QED 0.46
Compound (SMILES): O=C(O)[C@H]1CCS(=O)(=O)N1Cc1cccc(COc2ccc(-c3cc(F)c(F)cc3Cl)cc2)c1
InChIKey: AJBUTTPOUMRBFH-HSZRJFAPSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human muscle recombinant GYS1 assessed as glycogen synthesis by coupled enzyme assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 507.94, ALogP 4.85, HBA 4, HBD 1, PSA 83.91, QED 0.46
Compound (SMILES): Cc1cc(F)c(F)cc1-c1ccc(OCc2cccc(CN3[C@H](C(=O)O)CCS3(=O)=O)c2)cc1
InChIKey: PRZNLHNYAPKSOG-DEOSSOPVSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human muscle recombinant GYS1 assessed as glycogen synthesis by coupled enzyme assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 487.52, ALogP 4.51, HBA 4, HBD 1, PSA 83.91, QED 0.53
Compound (SMILES): Cc1cc(F)c(F)cc1-c1ccc(OCc2cccc(CN3[C@@H](C(=O)O)CCS3(=O)=O)c2)cc1
InChIKey: PRZNLHNYAPKSOG-XMMPIXPASA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human muscle recombinant GYS1 assessed as glycogen synthesis by coupled enzyme assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 487.52, ALogP 4.51, HBA 4, HBD 1, PSA 83.91, QED 0.53
Compound (SMILES): Cc1sc(N/N=C/c2cc3ccccc3oc2=O)nc1-c1ccccc1
InChIKey: HLHCIFIRFRCERX-CIAFOILYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 361.43, ALogP 4.67, HBA 6, HBD 1, PSA 67.49, QED 0.33
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1B1OC(C)(C)C(C)(C)O1
InChIKey: RVYBEYDDKJTSQR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 411.7
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1B1OC(C)(C)C(C)(C)O1
InChIKey: KHVNXPIYGOSLLQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 429.69
Compound (SMILES): CC1(C)OB(c2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)OC1(C)C
InChIKey: RJWXSWDTSCCVME-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 381.67
Compound (SMILES): CC1(C)OB(c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)OC1(C)C
InChIKey: GMDFHONIYXKNAR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 399.66
Compound (SMILES): OB(O)c1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: SESKZHLGRYOBRC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 317.52
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1B(O)O
InChIKey: USHKEDVAEAQBPH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 329.55
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1B(O)O
InChIKey: JCPTUEQWBLSUEB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 347.54
Compound (SMILES): COc1cc2ncnc(Nc3cccc(B(O)O)c3)c2cc1OC
InChIKey: RBUGCDGNTHECQF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.13
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(B(O)O)c3)c2cc1OCCOC
InChIKey: FOLYTFBHRHGMMG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.24
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(B(O)O)c3)c2cc1OC
InChIKey: LCBHEDINBNHESH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.19
Compound (SMILES): COc1cc2ncnc(Nc3ccc(B(O)O)cc3)c2cc1OC
InChIKey: GMBGSTSOYWZHIB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.13
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(B(O)O)cc3)c2cc1OCCOC
InChIKey: LDSLXSIBRMZOAE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.24
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(B(O)O)cc3)c2cc1OC
InChIKey: ITMDAAVYEDSCRI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.19
Compound (SMILES): CCOc1ccc(Cn2c(-c3ccccc3)c(Cc3c(OC)ccc4ccccc34)c(=O)[nH]c2=S)cc1
InChIKey: BXYSULPKDIITHC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using fluor de Lys as substrate after 1 hr by fluorimeter analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 508.64, ALogP 6.77, HBA 5, HBD 1, PSA 56.25, QED 0.24
Compound (SMILES): CCCOc1ccc(Cn2c(-c3ccccc3)c(Cc3c(OC)ccc4ccccc34)c(=O)[nH]c2=S)cc1
InChIKey: XCISRSDFENCOEF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using fluor de Lys as substrate after 1 hr by fluorimeter analysis
Measurement: IC50 = 61900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 522.67, ALogP 7.16, HBA 5, HBD 1, PSA 56.25, QED 0.21
Compound (SMILES): COc1ccc(Cn2c(-c3ccccc3)c(Cc3c(O)ccc4ccccc34)c(=O)[nH]c2=S)cc1
InChIKey: RLXHCVUYEKLTNR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using fluor de Lys as substrate after 1 hr by fluorimeter analysis
Measurement: IC50 = 58200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 480.59, ALogP 6.08, HBA 5, HBD 2, PSA 67.25, QED 0.29
Compound (SMILES): CCOc1ccc(Cn2c(-c3ccccc3)c(Cc3c(O)ccc4ccccc34)c(=O)[nH]c2=S)cc1
InChIKey: NBSNQTDFQJYPHO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using fluor de Lys as substrate after 1 hr by fluorimeter analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 494.62, ALogP 6.47, HBA 5, HBD 2, PSA 67.25, QED 0.25
Compound (SMILES): CCCOc1ccc(Cn2c(-c3ccccc3)c(Cc3c(O)ccc4ccccc34)c(=O)[nH]c2=S)cc1
InChIKey: XDJKFCAPOPZAHL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using fluor de Lys as substrate after 1 hr by fluorimeter analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 508.64, ALogP 6.86, HBA 5, HBD 2, PSA 67.25, QED 0.22
Compound (SMILES): CCOc1ccc(Cn2c(-c3ccccc3)c(Cc3ccccc3)c(=O)[nH]c2=S)cc1
InChIKey: XPBXAHLAFXAVLE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using fluor de Lys as substrate after 1 hr by fluorimeter analysis
Measurement: IC50 = 68100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 428.56, ALogP 5.61, HBA 4, HBD 1, PSA 47.02, QED 0.39
Compound (SMILES): CC(C)N1CCC(=NO)CC1
InChIKey: RMFFSKKIWBIELK-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatadine from Lymnaea stagnalis recombinant C-terminal His-tagged AChBP expressed in baculovirus infected SF9 cells after 1.5 hrs by scintillation counting analysis
Measurement: Ki = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 156.23, ALogP 1.32, HBA 3, HBD 1, PSA 35.83, QED 0.46
Compound (SMILES): Fc1ccc(F)c(NN=C2CCN(CCc3ccccc3)CC2)c1
InChIKey: WQYXRWAJUARDIJ-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatadine from Lymnaea stagnalis recombinant C-terminal His-tagged AChBP expressed in baculovirus infected SF9 cells after 1.5 hrs by scintillation counting analysis
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 329.39, ALogP 4.07, HBA 3, HBD 1, PSA 27.63, QED 0.84
Compound (SMILES): CN1[C@@H]2CC[C@H]1C/C(=N\Nc1ccccc1Cl)C2
InChIKey: YCMFBQUCLYQVCJ-IPYCGELISA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatadine from Lymnaea stagnalis recombinant C-terminal His-tagged AChBP expressed in baculovirus infected SF9 cells after 1.5 hrs by scintillation counting analysis
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 263.77, ALogP 3.36, HBA 3, HBD 1, PSA 27.63, QED 0.83
Compound (SMILES): COC(=O)CCNC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)n1
InChIKey: AZSSZLKYGUHJOU-QJPLGKTASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 = 15860 nM (pChEMBL 4.800000190734863)
Descriptors: MW 619.78, ALogP 6.56, HBA 8, HBD 2, PSA 115.85, QED 0.13
Compound (SMILES): CCOC(=O)COC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)n1
InChIKey: PZSVJNDWBKESBL-QEAQXCLQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 620.77, ALogP 6.99, HBA 9, HBD 1, PSA 113.05, QED 0.09
Compound (SMILES): CCOC(=O)CCCOC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)n1
InChIKey: MWEQKOCPPCDGRP-VPJQXQHASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 = 12480 nM (pChEMBL 4.900000095367432)
Descriptors: MW 648.82, ALogP 7.77, HBA 9, HBD 1, PSA 113.05, QED 0.06
Compound (SMILES): CCOC(=O)CCCCOC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)n1
InChIKey: GQAGWKNKHHXSKY-PLXDIGBBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 = 9660 nM (pChEMBL 5.010000228881836)
Descriptors: MW 662.85, ALogP 8.16, HBA 9, HBD 1, PSA 113.05, QED 0.05
Compound (SMILES): CCOC(=O)COC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)n1
InChIKey: YXCUQFXFZJABNF-RCWCMSQGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 = 5601 nM (pChEMBL 5.25)
Descriptors: MW 806.98, ALogP 8.2, HBA 10, HBD 3, PSA 157.94, QED 0.04
Compound (SMILES): C/C(=C/C(C)=C/c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)n1)C(=O)OCC(=O)O
InChIKey: UVEOWNQFMJDFRB-RFYGNALQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 778.93, ALogP 7.72, HBA 9, HBD 4, PSA 168.94, QED 0.04
Compound (SMILES): CCOC(=O)COC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)n1
InChIKey: XCEMDNWFPKFAJE-JAXFUOGBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 748.9, ALogP 6.81, HBA 9, HBD 3, PSA 148.71, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(/C=C(C)/C=C(/C)C(=O)OCC(=O)O)cs1
InChIKey: HUKAVDBFMUKEQS-SFMWDZFWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 720.85, ALogP 6.33, HBA 8, HBD 4, PSA 159.71, QED 0.05
Compound (SMILES): CCOC(=O)COC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)Cc2c[nH]c3ccccc23)n1
InChIKey: ILBYKFBOWJHBIS-PATYFOFISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 677.82, ALogP 7.3, HBA 8, HBD 2, PSA 119.61, QED 0.07
Compound (SMILES): C/C(=C/C(C)=C/c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)Cc2c[nH]c3ccccc23)n1)C(=O)OCC(=O)O
InChIKey: IXOSMKLEIWHMNK-USIQRQDVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 649.77, ALogP 6.82, HBA 7, HBD 3, PSA 130.61, QED 0.07
Compound (SMILES): CCOC(=O)COC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCc2c[nH]c3ccccc23)n1
InChIKey: FETPCPNDIWEKAA-UNDQJCFVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 691.85, ALogP 7.69, HBA 8, HBD 2, PSA 119.61, QED 0.06
Compound (SMILES): C/C(=C/C(C)=C/c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCc2c[nH]c3ccccc23)n1)C(=O)OCC(=O)O
InChIKey: VOLCSQMQBQJVBF-PKVHNTQSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 663.8, ALogP 7.21, HBA 7, HBD 3, PSA 130.61, QED 0.06
Compound (SMILES): CCOC(=O)COC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCCc2c[nH]c3ccccc23)n1
InChIKey: QECCTGYHIOGIDR-NOUGRKLTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 705.88, ALogP 8.08, HBA 8, HBD 2, PSA 119.61, QED 0.06
Compound (SMILES): C/C(=C/C(C)=C/c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCCc2c[nH]c3ccccc23)n1)C(=O)OCC(=O)O
InChIKey: WFSUGPVDKSPJKC-FFDDMQONSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 677.82, ALogP 7.6, HBA 7, HBD 3, PSA 130.61, QED 0.06
Compound (SMILES): C=CCOC(=O)N[C@@H](COC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)n1)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIKey: OGQSFXPHRFNSJB-PGXNFBQCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 859.05, ALogP 8.04, HBA 12, HBD 2, PSA 171.69, QED 0.04
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1c[nH]cn1)CC2
InChIKey: SMXLWHUXYFZXHL-IZZDOVSWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of cytochrome P450 aromatase (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 254.29, ALogP 2.63, HBA 3, HBD 1, PSA 54.98, QED 0.84
Compound (SMILES): CC[C@]1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CCCC3(O)CCCCC3)C[C@@H]21
InChIKey: XETMHMVSMOVVBI-SGRGSNTQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.62, ALogP 3.74, HBA 4, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): CC[C@]1(c2cccc(C(N)=O)c2)[C@@H]2CN(CC3(O)Cc4ccccc4C3)C[C@@H]21
InChIKey: SCNSHBHEDUUZDM-RMNGQBEXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 376.5, ALogP 2.52, HBA 3, HBD 2, PSA 66.56, QED 0.84
Compound (SMILES): CC[C@]1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CC3(O)Cc4ccccc4C3)C[C@@H]21
InChIKey: ZBVPUFSKFGYNLC-FIDNPTQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 426.58, ALogP 2.8, HBA 4, HBD 2, PSA 69.64, QED 0.75
Compound (SMILES): C(=N/c1ccccc1)\c1ccccn1
InChIKey: CSGRSRYPHUABSU-GXDHUFHOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity to human recombinant MAOA
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 182.23, ALogP 2.83, HBA 2, HBD 0, PSA 25.25, QED 0.66
Compound (SMILES): CN(C)c1ccc(/N=C/c2ccccn2)cc1
InChIKey: XTAGJQJYUJKGGC-LFIBNONCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as kynuramine conversion to 4-hydroxyquinoline after 20 mins by fluorescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 225.29, ALogP 2.9, HBA 3, HBD 0, PSA 28.49, QED 0.75
Compound (SMILES): CN(C)c1ccc(NCc2ccccn2)cc1
InChIKey: RIKLBFYMQFBFJF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as kynuramine conversion to 4-hydroxyquinoline after 20 mins by fluorescence assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 227.31, ALogP 2.76, HBA 3, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): Nc1ccc(NCc2ccccn2)cc1
InChIKey: CGHHNVFGMJCVOU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as kynuramine conversion to 4-hydroxyquinoline after 20 mins by fluorescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 199.26, ALogP 2.28, HBA 3, HBD 2, PSA 50.94, QED 0.75
Compound (SMILES): c1ccc(/N=N/c2ccccn2)cc1
InChIKey: QWLSHZKQRSNZKL-BUHFOSPRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as kynuramine conversion to 4-hydroxyquinoline after 20 mins by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 183.21, ALogP 3.5, HBA 3, HBD 0, PSA 37.61, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC.[Na+]
InChIKey: ZJZCMDVKJVQZOK-OXDQJDMFSA-M
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to His-tagged human recombinant full length VEGF165 (amino acid residues A1 to R165) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance assay
Measurement: Kd = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 851.24, ALogP 9.68, HBA 11, HBD 4, PSA 186.12, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCC(CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC.[Na+]
InChIKey: ZJZCMDVKJVQZOK-FYHOLELHSA-M
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to His-tagged human recombinant full length VEGF165 (amino acid residues A1 to R165) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance assay
Measurement: Kd = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 851.24, ALogP 9.68, HBA 11, HBD 4, PSA 186.12, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO[C@@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+]
InChIKey: BHUSXKWWQIDZNB-OQEQUJAOSA-M
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to His-tagged human recombinant full length VEGF165 (amino acid residues A1 to R165) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance assay
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 584.77, ALogP 2.86, HBA 10, HBD 5, PSA 180.05, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+]
InChIKey: BHUSXKWWQIDZNB-QYOKHMATSA-M
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to His-tagged human recombinant full length VEGF165 (amino acid residues A1 to R165) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance assay
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 584.77, ALogP 2.86, HBA 10, HBD 5, PSA 180.05, QED 0.07
Compound (SMILES): CCOC(=O)c1ccc2c(c1)c1c(c(-c3cccc4ccccc34)[n+]2C)CCO1.[I-]
InChIKey: CWXXJLMASLCDQL-UHFFFAOYSA-M
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of purified prolyl oligopeptidase (unknown origin) after 1 hr by spectrophotometry
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 384.46, ALogP 4.6, HBA 3, HBD 0, PSA 39.41, QED 0.38
Compound (SMILES): COc1ccc(-n2c(COc3ccc4ccccc4c3)nnc2SCC(N)=O)cc1
InChIKey: JRLLDRNQZGUVCT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide as substrate incubated for 30 mins prior to substrate addition measured for 60 mins by chromogenic 96 well microplate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.49, ALogP 3.59, HBA 7, HBD 1, PSA 92.26, QED 0.44
Compound (SMILES): COc1ccc(-n2c(COc3ccc4ccccc4c3)nnc2SCC(=O)O)cc1
InChIKey: QSHCYVPHJUHWLI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide as substrate incubated for 30 mins prior to substrate addition measured for 60 mins by chromogenic 96 well microplate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.48, ALogP 4.18, HBA 7, HBD 1, PSA 86.47, QED 0.43
Compound (SMILES): Cc1ccc(-n2c(COc3ccc4ccccc4c3)nnc2SCC(=O)O)cc1
InChIKey: BBIVVOMVILDPJV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide as substrate incubated for 30 mins prior to substrate addition measured for 60 mins by chromogenic 96 well microplate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.48, ALogP 4.48, HBA 6, HBD 1, PSA 77.24, QED 0.46
Compound (SMILES): O=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)NCc1cccnc1
InChIKey: ZPUQZVSABWVULN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide as substrate incubated for 30 mins prior to substrate addition measured for 60 mins by chromogenic 96 well microplate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.93, ALogP 3.91, HBA 7, HBD 1, PSA 72.18, QED 0.48
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1
InChIKey: CXWQDQWLYLYUJY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide as substrate incubated for 30 mins prior to substrate addition measured for 60 mins by chromogenic 96 well microplate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.47, ALogP 4.68, HBA 5, HBD 1, PSA 80.66, QED 0.45
Compound (SMILES): COC(=O)C(CSCc1ccccc1)NC(=O)CSc1nc2ccccc2[nH]1
InChIKey: GDRLRBCLQZQPAW-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide as substrate incubated for 30 mins prior to substrate addition measured for 60 mins by chromogenic 96 well microplate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.54, ALogP 3.25, HBA 6, HBD 2, PSA 84.08, QED 0.41
Compound (SMILES): CCOC(=O)C(CSCc1ccccc1)NC(=O)c1coc(-c2ccc(N)cc2)n1
InChIKey: FZYFEIPFXZHOMU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide as substrate incubated for 30 mins prior to substrate addition measured for 60 mins by chromogenic 96 well microplate assay
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 425.51, ALogP 3.52, HBA 7, HBD 2, PSA 107.45, QED 0.4
Compound (SMILES): CCC(N)c1nc(C(=O)NC(Cc2ccccc2)C(=O)OCc2ccccc2)co1
InChIKey: ZDFSERSBRBHGQA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide as substrate incubated for 30 mins prior to substrate addition measured for 60 mins by chromogenic 96 well microplate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.47, ALogP 3.17, HBA 6, HBD 2, PSA 107.45, QED 0.53
Compound (SMILES): Nc1nnc(SC(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)[nH]1
InChIKey: LPCOODHTZBDCIM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide as substrate incubated for 30 mins prior to substrate addition measured for 60 mins by chromogenic 96 well microplate assay
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 394.29, ALogP 4.17, HBA 5, HBD 3, PSA 96.69, QED 0.56
Compound (SMILES): Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccccn1
InChIKey: XYGPZABZNXRXQZ-RPPGKUMJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide as substrate incubated for 30 mins prior to substrate addition measured for 60 mins by chromogenic 96 well microplate assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 427.49, ALogP 3.44, HBA 8, HBD 2, PSA 111.08, QED 0.42
Compound (SMILES): NC(=O)CSc1nnc2c3c4c(sc3nc(SCc3ccccc3)n12)CCC4
InChIKey: DMKHXWRISIOBRM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide as substrate incubated for 30 mins prior to substrate addition measured for 60 mins by chromogenic 96 well microplate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.58, ALogP 3.7, HBA 8, HBD 1, PSA 86.17, QED 0.37
Compound (SMILES): Oc1ccc2c(c1)Oc1ncn3nc(CO/N=C/c4ccccc4)nc3c1C2c1ccccc1
InChIKey: BKJFEKHXUXKSGZ-CCVNUDIWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide as substrate incubated for 30 mins prior to substrate addition measured for 60 mins by chromogenic 96 well microplate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.47, ALogP 4.67, HBA 8, HBD 1, PSA 94.13, QED 0.3
Compound (SMILES): COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)CCl
InChIKey: UIYRKMRXXFXSTH-XUXIUFHCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide as substrate incubated for 30 mins prior to substrate addition measured for 60 mins by chromogenic 96 well microplate assay
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 474.94, ALogP -0.75, HBA 7, HBD 3, PSA 150.98, QED 0.26
Compound (SMILES): Cc1nnc([S+]([O-])CC(=O)c2ccc(Cl)cc2)s1
InChIKey: VXILAEUYEDTLFO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using [3H]-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 300.79, ALogP 2.49, HBA 5, HBD 0, PSA 65.91, QED 0.64