lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccc2c(c1)OCCO2
InChIKey: LVQWMXINLBWGOR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 322.36, ALogP 3.16, HBA 4, HBD 0, PSA 51.13, QED 0.85
Compound (SMILES): CC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccc2c(c1)OCCO2
InChIKey: CQPMTRYDCYKMHV-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 340.35, ALogP 3.29, HBA 4, HBD 0, PSA 51.13, QED 0.84
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc2c(c1)OCCO2
InChIKey: XGKDISZPYWHGMB-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 356.81, ALogP 3.81, HBA 4, HBD 0, PSA 51.13, QED 0.82
Compound (SMILES): CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc2c(c1)OCCO2
InChIKey: QVJUNMIQQVVAII-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 401.26, ALogP 3.92, HBA 4, HBD 0, PSA 51.13, QED 0.77
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc2c(c1)OCCO2
InChIKey: AKJYYOUOAYLCPE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 336.39, ALogP 3.46, HBA 4, HBD 0, PSA 51.13, QED 0.84
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccc4c(c3)OCCO4)C2)cc1
InChIKey: ZYUSMLCMAZYUDG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 352.39, ALogP 3.16, HBA 5, HBD 0, PSA 60.36, QED 0.85
Compound (SMILES): CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccc2c(c1)OCCO2
InChIKey: WBEAAWMCCPVDLL-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 367.36, ALogP 3.06, HBA 6, HBD 0, PSA 94.27, QED 0.61
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccc2c(c1)OCCCO2
InChIKey: TVTANTTXMLBIDA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 68300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 336.39, ALogP 3.55, HBA 4, HBD 0, PSA 51.13, QED 0.84
Compound (SMILES): COc1ccc(CNc2c(CO)cnc3c(C4CC4)cc(C#N)cc23)cc1Cl
InChIKey: FGBIHGKWPVSHSO-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11 (unknown origin) using FAM-cGMP and FAM-cAMP as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.87, ALogP 4.75, HBA 5, HBD 2, PSA 78.17, QED 0.63
Compound (SMILES): COc1ccc(CNc2c(CO)cnc3c(N(C)C)cc(C#N)cc23)cc1Cl
InChIKey: YMTICTKFJDXTTA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 396.88, ALogP 3.94, HBA 6, HBD 2, PSA 81.41, QED 0.66
Compound (SMILES): COc1ccc(CNc2c(CO)cnc3c(NCCN(C)C)cc(C#N)cc23)cc1Cl
InChIKey: OSFXKBDOLXBQRH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 439.95, ALogP 3.85, HBA 7, HBD 3, PSA 93.44, QED 0.47
Compound (SMILES): CCNc1cc(C#N)cc2c(NCc3ccc(OC)c(Cl)c3)c(CO)cnc12
InChIKey: GUENIZGYQBMAID-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 396.88, ALogP 4.3, HBA 6, HBD 3, PSA 90.2, QED 0.55
Compound (SMILES): COc1ccc(CNc2c(CO)cnc3c(NC4CC4)cc(C#N)cc23)cc1Cl
InChIKey: GHJDCBLOJCESHI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 408.89, ALogP 4.45, HBA 6, HBD 3, PSA 90.2, QED 0.53
Compound (SMILES): COc1ccc(CNc2c(CO)cnc3c(N4CCOCC4)cc(C#N)cc23)cc1Cl
InChIKey: AOSQOVNSDOMLNJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 438.92, ALogP 3.71, HBA 7, HBD 2, PSA 90.64, QED 0.61
Compound (SMILES): COc1ccc(CC(OC(=O)/C=C/c2ccccc2)C(=O)O)cc1OC
InChIKey: XEVSHLQVADFJBV-PKNBQFBNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 356.37, ALogP 2.96, HBA 5, HBD 1, PSA 82.06, QED 0.58
Compound (SMILES): COc1ccc(CC(OC(=O)/C=C/c2ccc(C)cc2)C(=O)O)cc1OC
InChIKey: DQPNQNUKYGPKFO-PKNBQFBNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.4, ALogP 3.26, HBA 5, HBD 1, PSA 82.06, QED 0.57
Compound (SMILES): COc1ccc(CC(OC(=O)/C=C/c2ccc(C(F)(F)F)cc2)C(=O)O)cc1OC
InChIKey: LHOAIXCOUKYUPX-UXBLZVDNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 424.37, ALogP 3.97, HBA 5, HBD 1, PSA 82.06, QED 0.51
Compound (SMILES): COc1ccc(CC(OC(=O)/C=C/c2ccc(F)cc2)C(=O)O)cc1OC
InChIKey: TZQWPXGVRUMLJY-UXBLZVDNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 374.36, ALogP 3.1, HBA 5, HBD 1, PSA 82.06, QED 0.56
Compound (SMILES): COc1ccc(CC(OC(=O)/C=C/c2ccc(Cl)cc2)C(=O)O)cc1OC
InChIKey: HQBZZSKNUNRTQN-UXBLZVDNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 390.82, ALogP 3.61, HBA 5, HBD 1, PSA 82.06, QED 0.55
Compound (SMILES): COc1ccc(CC(OC(=O)/C=C/c2ccc(Br)cc2)C(=O)O)cc1OC
InChIKey: GZKPJZFKIWLJHP-UXBLZVDNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 435.27, ALogP 3.72, HBA 5, HBD 1, PSA 82.06, QED 0.5
Compound (SMILES): COc1ccc(CC(OC(=O)/C=C/c2ccccc2F)C(=O)O)cc1OC
InChIKey: FEZMNPXILMKQSD-CSKARUKUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 374.36, ALogP 3.1, HBA 5, HBD 1, PSA 82.06, QED 0.56
Compound (SMILES): COc1ccc(CC(OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C(=O)O)cc1OC
InChIKey: NVKDKZUAOGWMTP-UXBLZVDNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 401.37, ALogP 2.86, HBA 7, HBD 1, PSA 125.2, QED 0.29
Compound (SMILES): COc1ccc(CC(OC(=O)/C=C/c2ccc(-c3ccccc3)cc2)C(=O)O)cc1OC
InChIKey: AFOQNVQFOWMTDY-RVDMUPIBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 432.47, ALogP 4.62, HBA 5, HBD 1, PSA 82.06, QED 0.39
Compound (SMILES): COc1ccc(CC(OC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)C(=O)O)cc1OC
InChIKey: QKWYGZIHAGYUDI-RVDMUPIBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 462.5, ALogP 4.54, HBA 6, HBD 1, PSA 91.29, QED 0.33
Compound (SMILES): COc1ccc(/C=C/C(=O)OC(Cc2ccc(OC)c(OC)c2)C(=O)O)cc1
InChIKey: CUXQJUQFCJMQDV-YRNVUSSQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.4, ALogP 2.96, HBA 6, HBD 1, PSA 91.29, QED 0.52
Compound (SMILES): COc1ccc(CC(OC(=O)/C=C/c2ccc(O)c(O)c2)C(=O)O)cc1OC
InChIKey: UAIYDFKJKTYKQE-VMPITWQZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 388.37, ALogP 2.37, HBA 7, HBD 3, PSA 122.52, QED 0.36
Compound (SMILES): COc1ccc(/C=C/C(=O)OC(Cc2ccc(OC)c(OC)c2)C(=O)O)cc1OC
InChIKey: IBVUAPUEPHUIGA-JXMROGBWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.43, ALogP 2.97, HBA 7, HBD 1, PSA 100.52, QED 0.47
Compound (SMILES): COc1ccc(CC(OC(=O)/C=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(=O)O)cc1OC
InChIKey: HTYCVVAAKRVDGM-OBGWFSINSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 568.62, ALogP 6.11, HBA 7, HBD 1, PSA 100.52, QED 0.14
Compound (SMILES): COc1ccc(CC(OC(=O)/C=C/c2ccc3ccccc3c2)C(=O)O)cc1OC
InChIKey: WDYVOVWWKMVZQY-FMIVXFBMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.43, ALogP 4.11, HBA 5, HBD 1, PSA 82.06, QED 0.45
Compound (SMILES): COc1ccc(CC(OC(=O)/C=C/c2ccc3c(c2)OCC3)C(=O)O)cc1OC
InChIKey: CFLSNCWXWVSDFJ-VMPITWQZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.41, ALogP 2.89, HBA 6, HBD 1, PSA 91.29, QED 0.54
Compound (SMILES): COc1ccc(CC(OC(=O)/C=C/c2ccc(Br)cc2)C(=O)NO)cc1OC
InChIKey: DDPXDRHNQXOAIM-UXBLZVDNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 450.29, ALogP 3.14, HBA 6, HBD 2, PSA 94.09, QED 0.28
Compound (SMILES): COc1ccc(CC(OC(=O)/C=C/c2ccc(-c3ccccc3)cc2)C(=O)NO)cc1OC
InChIKey: HSZLGWCHNPBVDM-RVDMUPIBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 447.49, ALogP 4.04, HBA 6, HBD 2, PSA 94.09, QED 0.22
Compound (SMILES): COc1ccc(CC(OC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)C(=O)NO)cc1OC
InChIKey: HUBJWIQVHJPRQR-RVDMUPIBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 477.51, ALogP 3.96, HBA 7, HBD 2, PSA 103.32, QED 0.19
Compound (SMILES): COc1ccc(CC(OC(=O)/C=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(=O)NO)cc1OC
InChIKey: IVGTXCKCPLHTEJ-OBGWFSINSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 583.64, ALogP 5.53, HBA 8, HBD 2, PSA 112.55, QED 0.09
Compound (SMILES): COc1ccc(CC(OC(=O)/C=C/c2ccc3ccccc3c2)C(=O)NO)cc1OC
InChIKey: VWDBTASSQDIFAG-FMIVXFBMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 421.45, ALogP 3.53, HBA 6, HBD 2, PSA 94.09, QED 0.25
Compound (SMILES): COc1ccc(CC(OC(=O)/C=C/c2ccc3c(c2)OCC3)C(=O)NO)cc1OC
InChIKey: OXXYOEODYIGNRN-VMPITWQZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 413.43, ALogP 2.31, HBA 7, HBD 2, PSA 103.32, QED 0.3
Compound (SMILES): C=CCOC(=O)C(Cc1ccc(OC)c(OC)c1)OC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIKey: HSSJTCLEPJPPDY-XYOKQWHBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.44, ALogP 4.62, HBA 6, HBD 0, PSA 71.06, QED 0.29
Compound (SMILES): C=CCOC(=O)C(Cc1ccc(OC)c(OC)c1)OC(=O)/C=C/c1ccc(Cl)cc1
InChIKey: XSIDBQHIRGJAMV-XYOKQWHBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.88, ALogP 4.25, HBA 6, HBD 0, PSA 71.06, QED 0.32
Compound (SMILES): C=CCOC(=O)C(Cc1ccc(OC)c(OC)c1)OC(=O)/C=C/c1ccc(Br)cc1
InChIKey: TWAPTPUVASEHFV-XYOKQWHBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.34, ALogP 4.36, HBA 6, HBD 0, PSA 71.06, QED 0.29
Compound (SMILES): C=CCOC(=O)C(Cc1ccc(OC)c(OC)c1)OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: IZWFVCOUNMHCHX-XYOKQWHBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.44, ALogP 3.51, HBA 8, HBD 0, PSA 114.2, QED 0.17
Compound (SMILES): C=CCOC(=O)C(Cc1ccc(OC)c(OC)c1)OC(=O)/C=C/c1ccc(OCc2ccccc2)cc1
InChIKey: QWMCEWKMBRWRRX-GHRIWEEISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.56, ALogP 5.18, HBA 7, HBD 0, PSA 80.29, QED 0.18
Compound (SMILES): COc1ccc(C[C@@H](OC(=O)/C=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(=O)O)cc1OC
InChIKey: HTYCVVAAKRVDGM-LKCJCFKCSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 568.62, ALogP 6.11, HBA 7, HBD 1, PSA 100.52, QED 0.14
Compound (SMILES): COc1ccc(C[C@H](OC(=O)/C=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(=O)O)cc1OC
InChIKey: HTYCVVAAKRVDGM-IPXXLZSSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 568.62, ALogP 6.11, HBA 7, HBD 1, PSA 100.52, QED 0.14
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCNCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: UPLUIYHKSADQOZ-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human beta-N-acetylhexosaminidase using p-nitrophenyl glycoside as substrate by spectrometric method
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 463.49, ALogP 3.47, HBA 5, HBD 1, PSA 86.79, QED 0.35
Compound (SMILES): CC(=O)N[C@H]1CN[C@@H](CO)[C@@H]1O
InChIKey: CIBNSHFFZNRICG-LYFYHCNISA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: O-GlcNAcase Biological Assay: Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acetyl-β-D-glucosaminide dihydrate (Sigma M2133) dissolved in ddH2O, as a substrate. The amount of purified human O-GlcNAcase enzyme used in the reaction is 0.7 nM. Test compound of varying concentrations is added to the enzyme prior to initiation of the reaction. The reaction is performed at room temperature in a 96-well plate and is initiated with the addition of substrate. The production of fluorescent product is measured every 60 sec for 45 min with a Tecan Infinite M200 plate-reader with excitation at 355 nM and emission detected at 460 nM, with 4-Methylumbelliferone (Sigma M1381) used to produce a standard curve. The slope of product production is determined for each concentration of compound tested and plotted, using standard curve fitting algorithms for sigmoidal dose response curves. The values for a four parameter logistic curve fit of the data are determined. KI values are determined using the Cheng-Prusoff equation; the Km of O-GlcNAcase for substrate is 0.2 mM. Many compounds of the invention exhibit KI values for inhibition of O-GlcNAcase in the range 0.1 nM-50 μM.
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 174.2, ALogP -2.18, HBA 4, HBD 4, PSA 81.59, QED 0.38
Compound (SMILES): O=c1c2ccccc2oc2c(Cl)ccc(Cn3ccnc3)c12
InChIKey: HJWKBORBWDDYTP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19 using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 310.74, ALogP 3.84, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): O=c1c2ccccc2oc2c(I)ccc(Cn3ccnc3)c12
InChIKey: CQLIPWIEUHGXSZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19 using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 402.19, ALogP 3.8, HBA 4, HBD 0, PSA 48.03, QED 0.38
Compound (SMILES): O=c1c2ccccc2oc2c(-c3ccccc3)ccc(Cn3ccnc3)c12
InChIKey: FVGABYVKVCLPEN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19 using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 352.39, ALogP 4.86, HBA 4, HBD 0, PSA 48.03, QED 0.44
Compound (SMILES): COc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIKey: KZCZRCOPRXZPOC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19 using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 306.32, ALogP 3.2, HBA 5, HBD 0, PSA 57.26, QED 0.55
Compound (SMILES): CCOc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIKey: UWMHIDPZOBFNGJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19 using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 = 1973 nM (pChEMBL 5.710000038146973)
Descriptors: MW 320.35, ALogP 3.59, HBA 5, HBD 0, PSA 57.26, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIKey: BQQDPXLFMKRBHT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19 using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 334.38, ALogP 3.98, HBA 5, HBD 0, PSA 57.26, QED 0.53
Compound (SMILES): CC(C)CCOc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIKey: ZWHZNYABNPIRLV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19 using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 362.43, ALogP 4.62, HBA 5, HBD 0, PSA 57.26, QED 0.47
Compound (SMILES): CCC(C)Oc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIKey: LBQPGQYUZRSKKW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19 using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 348.4, ALogP 4.37, HBA 5, HBD 0, PSA 57.26, QED 0.5
Compound (SMILES): O=c1c2ccccc2oc2c(OCC3CC3)ccc(Cn3ccnc3)c12
InChIKey: NKWUYAGAAIUZCU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19 using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 346.39, ALogP 3.98, HBA 5, HBD 0, PSA 57.26, QED 0.51
Compound (SMILES): O=c1c2ccccc2oc2c(OC3CCCC3)ccc(Cn3ccnc3)c12
InChIKey: KUGSZDPIYOMNBS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19 using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 360.41, ALogP 4.51, HBA 5, HBD 0, PSA 57.26, QED 0.5
Compound (SMILES): O=c1c2ccccc2oc2c(O)ccc(Cn3ccnc3)c12
InChIKey: PHSPPOUTJWWXDM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19 using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 292.29, ALogP 2.9, HBA 5, HBD 1, PSA 68.26, QED 0.58
Compound (SMILES): Nc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIKey: MACHXOVCFVAJRE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19 using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 = 6393 nM (pChEMBL 5.190000057220459)
Descriptors: MW 291.31, ALogP 2.77, HBA 5, HBD 1, PSA 74.05, QED 0.46
Compound (SMILES): CN1CCN(CCNC(=O)c2ccc(C(=O)NO)cc2)CC1
InChIKey: LTGGLOIVZJRPDI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 20910 nM (pChEMBL 4.679999828338623)
Descriptors: MW 306.37, ALogP -0.22, HBA 5, HBD 3, PSA 84.91, QED 0.52
Compound (SMILES): O=C(NO)c1ccc(C(=O)NCCc2ccncc2)cc1
InChIKey: XJUUYALJVALNFT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 285.3, ALogP 1.17, HBA 4, HBD 3, PSA 91.32, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(C(=O)NCCc2ccccc2)cc1
InChIKey: UKIHJVNAWJGYAJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 284.31, ALogP 1.78, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: TUFKQRHNFPOOSZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 270.29, ALogP 1.74, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: HCPFWRDPFXZWGW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 256.26, ALogP 2.06, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(C(=O)NO)cc1
InChIKey: PVWFSNDIULQQLV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 194.19, ALogP 0.17, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): O=C(NO)C1=CCCCC1
InChIKey: NMUKJRPCVOESRU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 141.17, ALogP 0.99, HBA 2, HBD 2, PSA 49.33, QED 0.42
Compound (SMILES): O=C(NO)C1CCCCC1
InChIKey: RFWDAWXPYZTVSN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 143.19, ALogP 1.07, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): O=C(NO)C1=CCCC1
InChIKey: RYYGSXXWQSXKRP-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 > 33330 nM (pChEMBL 4.4770002365112305)
Descriptors: MW 127.14, ALogP 0.6, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1Cl)Nc1cccnc1Oc1cccc(C(F)(F)F)c1
InChIKey: WJSYZBCRPYSOEY-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 407.78, ALogP 6.19, HBA 3, HBD 2, PSA 63.25, QED 0.54
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cccnc1Oc1cccc(C(F)(F)F)c1
InChIKey: QBWIEHYMRPMWGD-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 391.32, ALogP 5.68, HBA 3, HBD 2, PSA 63.25, QED 0.56
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cccnc1Oc1cccc(C(F)(F)F)c1
InChIKey: LROLQYAJPRQNFX-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.78, ALogP 6.19, HBA 3, HBD 2, PSA 63.25, QED 0.54
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1cccnc1Oc1cccc(C(F)(F)F)c1
InChIKey: KPTZTRXKBDAEKA-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 391.32, ALogP 5.68, HBA 3, HBD 2, PSA 63.25, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccnc1Oc1cccc(C(F)(F)F)c1
InChIKey: RKYOSNJKFKOPQB-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 407.78, ALogP 6.19, HBA 3, HBD 2, PSA 63.25, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccnc2Oc2cccc(C(F)(F)F)c2)cc1
InChIKey: LYMAQALQBXPBNN-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 387.36, ALogP 5.85, HBA 3, HBD 2, PSA 63.25, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)Nc2cccnc2Oc2cccc(C(F)(F)F)c2)cc1
InChIKey: JJWZHCRWCMWVGL-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 429.44, ALogP 6.83, HBA 3, HBD 2, PSA 63.25, QED 0.48
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1Oc1cccc(C(F)(F)F)c1
InChIKey: PNXLVUJREGGRTO-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 457.33, ALogP 6.44, HBA 4, HBD 2, PSA 72.48, QED 0.43
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)Nc1cccnc1Oc1cccc(C(F)(F)F)c1
InChIKey: PCQJCXVKLZYMLK-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 449.43, ALogP 7.2, HBA 3, HBD 2, PSA 63.25, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)Nc2cccnc2Oc2cccc(C(F)(F)F)c2)cc1
InChIKey: ZRWUIFOCXAHZKA-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 403.36, ALogP 5.55, HBA 4, HBD 2, PSA 72.48, QED 0.59
Compound (SMILES): CN(C)c1ccc(NC(=O)Nc2cccnc2Oc2cccc(C(F)(F)F)c2)cc1
InChIKey: IGFQMGSXPLHLHY-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.4, ALogP 5.6, HBA 4, HBD 2, PSA 66.49, QED 0.57
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2cccnc2Oc2cccc(C(F)(F)F)c2)cc1
InChIKey: YISFTWYVXZEBQD-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 398.34, ALogP 5.41, HBA 4, HBD 2, PSA 87.04, QED 0.62
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2cccnc2Oc2cccc(C(F)(F)F)c2)cc1
InChIKey: YTHXPZXQHDFJCY-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 431.37, ALogP 5.32, HBA 5, HBD 2, PSA 89.55, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cccnc1Oc1cccc(C(F)(F)F)c1
InChIKey: BZJGTIZMKOQWMK-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 442.22, ALogP 6.84, HBA 3, HBD 2, PSA 63.25, QED 0.47
Compound (SMILES): Cc1cc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)ccc1S(C)(=O)=O
InChIKey: SGNJKCSSNPJGSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 461.54, ALogP 3.98, HBA 5, HBD 1, PSA 92.36, QED 0.5
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LTXLPEWSLPHQMF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 2344 nM (pChEMBL 5.630000114440918)
Descriptors: MW 479.53, ALogP 4.12, HBA 5, HBD 1, PSA 92.36, QED 0.48
Compound (SMILES): CCc1c(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: OWWLZJWIUYRUGC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 493.56, ALogP 4.37, HBA 5, HBD 1, PSA 92.36, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)cc1
InChIKey: SPXIECZWBOXZNH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 2895 nM (pChEMBL 5.539999961853027)
Descriptors: MW 423.49, ALogP 2.77, HBA 6, HBD 1, PSA 102.59, QED 0.69
Compound (SMILES): Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIKey: LNFBAYSBVQBKFR-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin)
Measurement: IC50 = 8831 nM (pChEMBL 5.050000190734863)
Descriptors: MW 455.51, ALogP 3.22, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCOc2ccc(-c3cnc4ccccc4c3)cc2C1
InChIKey: BRPVOIKSYPEHFJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 476.45, ALogP 5.68, HBA 4, HBD 0, PSA 59.5, QED 0.36
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCOc2ccccc2C1
InChIKey: OYYPWPNYTDTHTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.31, ALogP 3.47, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): c1ccc2ncc(-c3ccc4c(c3)CNCCO4)cc2c1
InChIKey: KWZGXNKSYPETTH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.34, ALogP 3.38, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): O=C(c1ccccc1)N1CCOc2ccc(-c3cnc4ccccc4c3)cc2C1
InChIKey: UHAMRSPMEPBPTD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 3128 nM (pChEMBL 5.5)
Descriptors: MW 380.45, ALogP 4.94, HBA 3, HBD 0, PSA 42.43, QED 0.49
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCOc2ccc(-c3ccc4ccccc4c3)cc2C1
InChIKey: VBJHRHMJHIAJJC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 1463 nM (pChEMBL 5.829999923706055)
Descriptors: MW 475.47, ALogP 6.29, HBA 3, HBD 0, PSA 46.61, QED 0.33
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCOc2ccc(-c3ccccc3)cc2C1
InChIKey: CTCFXGJHWAKIKY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 2305 nM (pChEMBL 5.639999866485596)
Descriptors: MW 425.41, ALogP 5.13, HBA 3, HBD 0, PSA 46.61, QED 0.55
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCOc2ccc(-c3cccnc3)cc2C1
InChIKey: ISTLXUHHFDHVJV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 1131 nM (pChEMBL 5.949999809265137)
Descriptors: MW 426.39, ALogP 4.53, HBA 4, HBD 0, PSA 59.5, QED 0.58
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3c(c2)CN(C(=O)c2ccc(C(=O)C(F)(F)F)cc2)CCO3)c1
InChIKey: HJJWCZFCHRHDDW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 482.46, ALogP 5.09, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCOc2ccc(-c3ccc4cn[nH]c4c3)cc2C1
InChIKey: BCHOJQAKZFCUSE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 465.43, ALogP 5.01, HBA 4, HBD 1, PSA 75.29, QED 0.43
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCOc2ccc(-c3ccc4[nH]ncc4c3)cc2C1
InChIKey: ZQGMPGAUEIXAHZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 465.43, ALogP 5.01, HBA 4, HBD 1, PSA 75.29, QED 0.43
Compound (SMILES): CC(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5cn[nH]c5c4)cc3C2)cc1
InChIKey: HUXSRXJQKCUORH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 411.46, ALogP 4.47, HBA 4, HBD 1, PSA 75.29, QED 0.5
Compound (SMILES): CC(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5cnn(C)c5c4)cc3C2)cc1
InChIKey: FKUCTYLDHJRWKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 2447 nM (pChEMBL 5.610000133514404)
Descriptors: MW 425.49, ALogP 4.48, HBA 5, HBD 0, PSA 64.43, QED 0.45
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCOc2ccc(-c3cn[nH]c3)cc2C1
InChIKey: HGTXSCABVKRXHD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 1048 nM (pChEMBL 5.980000019073486)
Descriptors: MW 415.37, ALogP 3.86, HBA 4, HBD 1, PSA 75.29, QED 0.66
Compound (SMILES): COc1ccc(/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: UKEASMXMANFUQZ-DXALFEDPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 415.41, ALogP -0.53, HBA 12, HBD 5, PSA 173.16, QED 0.26
Compound (SMILES): COc1ccc(/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1Cl
InChIKey: JNEZRDXYUBGOKN-PLCCKCANSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 449.86, ALogP 0.13, HBA 12, HBD 5, PSA 173.16, QED 0.26
Compound (SMILES): Nc1nc(N/N=C/[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RLCQGQPGSYBEDP-JQPUYDDXSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.42, ALogP -5.15, HBA 16, HBD 10, PSA 265.08, QED 0.12