lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CONC(=O)N1CC[C@H](C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1
InChIKey: GXXBMYFWBOPUCZ-LEWJYISDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 549.49, ALogP 5.51, HBA 3, HBD 1, PSA 61.88, QED 0.4
Compound (SMILES): CNC(=O)C(=O)N1CC[C@H](C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1
InChIKey: MEXMPBWDLRCQRU-LEWJYISDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 561.5, ALogP 4.51, HBA 3, HBD 1, PSA 69.72, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIKey: AOVJSWHKUGNIDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 217.22, ALogP 2.06, HBA 3, HBD 1, PSA 59.31, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: PWUGEISSJPNWGN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to full length biotinylated 6His/Avi-tagged/Tev-fused human MEK1 expressed in Escherichia coli in presence of AMP-PNP by SPR assay
Measurement: Kd = 138000 nM (pChEMBL 3.859999895095825)
Descriptors: MW 271.19, ALogP 2.77, HBA 3, HBD 1, PSA 59.31, QED 0.81
Compound (SMILES): COc1ccc(-n2ccc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: KBKYZXCTHJUCOC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 351.43, ALogP 3.68, HBA 6, HBD 0, PSA 47.36, QED 0.56
Compound (SMILES): Cc1ccc(-n2ccc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: FKCGAOJXLFANNO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 335.43, ALogP 3.97, HBA 5, HBD 0, PSA 38.13, QED 0.56
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(F)cc4)ccc3c12
InChIKey: SRXXXPYJRYRCQG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 339.4, ALogP 3.81, HBA 5, HBD 0, PSA 38.13, QED 0.56
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4)ccc3c12
InChIKey: FONMLWMEVQYZKW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 355.85, ALogP 4.32, HBA 5, HBD 0, PSA 38.13, QED 0.54
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)ccc3c12
InChIKey: VIUGJJRYNQLKGU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 400.3, ALogP 4.43, HBA 5, HBD 0, PSA 38.13, QED 0.5
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(C#N)cc4)ccc3c12
InChIKey: WBLHDHRHPGKKCI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 346.42, ALogP 3.54, HBA 6, HBD 0, PSA 61.92, QED 0.56
Compound (SMILES): CCc1ccc(-n2ccc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: QQYIWENGMXJJRT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 349.46, ALogP 4.23, HBA 5, HBD 0, PSA 38.13, QED 0.56
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C4CCCCC4)ccc3c12
InChIKey: JDKLUVRUHNLSBJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 327.45, ALogP 4.18, HBA 5, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): COc1ccc(-n2ccc3c(sc4nccc(N(C)C)c43)c2=O)cc1F
InChIKey: BTRIKFDDZHPFMX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 369.42, ALogP 3.81, HBA 6, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): COc1ccc(-n2ccc3c(sc4nccc(N(C)C)c43)c2=O)c(F)c1
InChIKey: UMDKBGDQXHBTGM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 369.42, ALogP 3.81, HBA 6, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc5scnc5c4)ccc3c12
InChIKey: HJEWYPNNQPXFJA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 378.48, ALogP 4.28, HBA 7, HBD 0, PSA 51.02, QED 0.46
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc5ncsc5c4)ccc3c12
InChIKey: NSKUPODOMPQJHG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 378.48, ALogP 4.28, HBA 7, HBD 0, PSA 51.02, QED 0.46
Compound (SMILES): COc1ccc(-n2ccc3c(sc4nccc(OC)c43)c2=O)cc1
InChIKey: AVRJHPYDUIGZED-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 338.39, ALogP 3.62, HBA 6, HBD 0, PSA 53.35, QED 0.57
Compound (SMILES): COc1cccc(-n2ccc3c(sc4nccc(OC)c43)c2=O)c1
InChIKey: XVDOLQADSKHXGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 338.39, ALogP 3.62, HBA 6, HBD 0, PSA 53.35, QED 0.57
Compound (SMILES): COc1ccccc1-n1ccc2c(sc3nccc(OC)c32)c1=O
InChIKey: JQJOTLAOXFBIIX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.39, ALogP 3.62, HBA 6, HBD 0, PSA 53.35, QED 0.57
Compound (SMILES): COc1ccnc2sc3c(=O)n(-c4ccccc4C)ccc3c12
InChIKey: NLCXLBKGAWGKIQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 322.39, ALogP 3.92, HBA 5, HBD 0, PSA 44.12, QED 0.56
Compound (SMILES): COc1ccc(-n2ccc3c(sc4nccc(OC)c43)c2=O)c(C)c1
InChIKey: SAUGHCXILOWEQR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 352.42, ALogP 3.93, HBA 6, HBD 0, PSA 53.35, QED 0.56
Compound (SMILES): CCc1ccc(-n2ccc3c(sc4nccc(OC)c43)c2=O)cc1
InChIKey: GFFRNKSYOJSMMI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 336.42, ALogP 4.17, HBA 5, HBD 0, PSA 44.12, QED 0.56
Compound (SMILES): COc1ccnc2sc3c(=O)n(-c4ccc(C5CC5)cc4)ccc3c12
InChIKey: NIDRLMLRYSZXIK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 348.43, ALogP 4.49, HBA 5, HBD 0, PSA 44.12, QED 0.55
Compound (SMILES): COc1ccnc2sc3c(=O)n(C4CCCCC4)ccc3c12
InChIKey: LQXNPVCHVQPXOM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 314.41, ALogP 4.13, HBA 5, HBD 0, PSA 44.12, QED 0.71
Compound (SMILES): CCn1ccc2c(sc3nccc(OC)c32)c1=O
InChIKey: GHOFJCOLOLFEEA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 260.32, ALogP 2.64, HBA 5, HBD 0, PSA 44.12, QED 0.71
Compound (SMILES): COc1ccc(-n2ccc3c(sc4nccc(O)c43)c2=O)cc1
InChIKey: KCSXUJCNYCRMMU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 324.36, ALogP 3.31, HBA 6, HBD 1, PSA 64.35, QED 0.61
Compound (SMILES): CNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)ccc3c12
InChIKey: GAHLFCZVBZAZQD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 337.4, ALogP 3.65, HBA 6, HBD 1, PSA 56.15, QED 0.62
Compound (SMILES): CCNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)ccc3c12
InChIKey: XJRFQZOVADRNBO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 351.43, ALogP 4.04, HBA 6, HBD 1, PSA 56.15, QED 0.6
Compound (SMILES): CCCNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)ccc3c12
InChIKey: PUVOFAJSZNCMQY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 365.46, ALogP 4.43, HBA 6, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): COc1ccc(-n2ccc3c(sc4nccc(NC5CC5)c43)c2=O)cc1
InChIKey: ZUUBRGCTXRXCLV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 363.44, ALogP 4.18, HBA 6, HBD 1, PSA 56.15, QED 0.59
Compound (SMILES): COc1ccc(-n2ccc3c(sc4nccc(NCCO)c43)c2=O)cc1
InChIKey: ZEZZTCITJRXVEQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 367.43, ALogP 3.01, HBA 7, HBD 2, PSA 76.38, QED 0.57
Compound (SMILES): COCCNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)ccc3c12
InChIKey: IJACCFICGPGZPM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 381.46, ALogP 3.67, HBA 7, HBD 1, PSA 65.38, QED 0.52
Compound (SMILES): COc1ccc(-n2ccc3c(sc4nccc(NC[C@@H](C)O)c43)c2=O)cc1
InChIKey: LOXWKLFMYXFLCK-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 381.46, ALogP 3.4, HBA 7, HBD 2, PSA 76.38, QED 0.55
Compound (SMILES): COc1ccc(-n2ccc3c(sc4nccc(N(C)CCO)c43)c2=O)cc1
InChIKey: UFMSTJBWDWHPDG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 381.46, ALogP 3.04, HBA 7, HBD 1, PSA 67.59, QED 0.58
Compound (SMILES): CNc1ccnc2sc3c(=O)n(-c4ccc(C)cc4)ccc3c12
InChIKey: BSGDAQUITSTZGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 321.41, ALogP 3.95, HBA 5, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): CNc1ccnc2sc3c(=O)n(-c4ccc(F)cc4)ccc3c12
InChIKey: WZZOVCDYQXGSPZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 325.37, ALogP 3.78, HBA 5, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): CNc1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4)ccc3c12
InChIKey: GIMODLKOZWMPLJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 341.82, ALogP 4.3, HBA 5, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): CN1C[C@H](O)[C@]2(c3cccc(O)c3)CCC[C@H]1C2
InChIKey: JUULCRSXGVEZAD-AEGPPILISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells membrane after 2 hrs by liquid scintillation counting
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 247.34, ALogP 1.88, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): CN1C[C@@H](O)[C@]2(c3cccc(O)c3)CCC[C@H]1C2
InChIKey: JUULCRSXGVEZAD-NWANDNLSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells membrane after 2 hrs by liquid scintillation counting
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 247.34, ALogP 1.88, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): Oc1cccc([C@@]23CCC[C@@H](C2)N(CCc2ccccc2)C[C@@H]3O)c1
InChIKey: RYGOAYGVHBVXQE-ILWGZMRPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells membrane after 2 hrs by liquid scintillation counting
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 337.46, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): Oc1cccc([C@@]23CCC[C@@H](C2)N(CCc2ccccc2)C[C@H]3O)c1
InChIKey: RYGOAYGVHBVXQE-KSEOMHKRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells membrane after 2 hrs by liquid scintillation counting
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 337.46, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): CN1C2CCC[C@@](c3cccc(O)c3)(C2)[C@@H]1CO
InChIKey: JFXPALLSUMQWGK-ZRNAQANOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells membrane after 2 hrs by liquid scintillation counting
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 247.34, ALogP 1.88, HBA 3, HBD 2, PSA 43.7, QED 0.84
Compound (SMILES): CN1CC2(OCCO2)[C@]2(c3cccc(O)c3)CCC[C@H]1C2
InChIKey: ATWLMIAHRVJNFI-GOEBONIOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu receptor expressed in CHO cells membrane assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 3 hrs by liquid scintillation counting
Measurement: ED50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 289.38, ALogP 2.26, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): CC(C)=C1CC=C([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2C4=C(CC[C@]23C)C(C)(C)[C@@H]2CC[C@H]4O2)C1=O
InChIKey: PYGRZYXAMLFMOS-IBMFSSKUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 434.66, ALogP 7.35, HBA 2, HBD 0, PSA 26.3, QED 0.32
Compound (SMILES): CC(C)=C1CC([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2C4=C(CC[C@]23C)C(C)(C)[C@@H]2CC[C@H]4O2)=CC1=O
InChIKey: NNUMQZNZQGQGCN-AGHUFMIKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 434.66, ALogP 7.35, HBA 2, HBD 0, PSA 26.3, QED 0.32
Compound (SMILES): CC(C)=C1CC=C([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)C1=O
InChIKey: PTTPQVVXFQBCKP-WDKNXSKUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.7, ALogP 7.27, HBA 2, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): CC(C)=C[C@H]1C=C([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)C(=O)O1
InChIKey: WZQVAWQCTICAOL-BJLGVFQSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.7, ALogP 6.85, HBA 3, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): Cc1ccc([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1
InChIKey: YKSPNNYIWLFVCY-JQYIIUTOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC after 30 mins by gamma counter
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 503.57, ALogP 3.76, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): Cc1ccc([C@]2(O)CC[C@H](N3CC[C@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1
InChIKey: YKSPNNYIWLFVCY-FXSPECFOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC after 30 mins by gamma counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.57, ALogP 3.76, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3ccccn3)CC2)C1
InChIKey: DEVTYEWCSUXPPX-YOSAUDMPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC after 30 mins by gamma counter
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 490.53, ALogP 2.85, HBA 5, HBD 3, PSA 94.56, QED 0.58
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3cccnc3)CC2)C1
InChIKey: KUWNDUYYSZHFCP-PQNGQFLHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC after 30 mins by gamma counter
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 490.53, ALogP 2.85, HBA 5, HBD 3, PSA 94.56, QED 0.58
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3ccncc3)CC2)C1
InChIKey: HCWVPYIWVWLGPP-PQNGQFLHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC after 30 mins by gamma counter
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 490.53, ALogP 2.85, HBA 5, HBD 3, PSA 94.56, QED 0.58
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3ncccn3)CC2)C1
InChIKey: SAOZWMYDEMCMDX-DNVFCKCGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC after 30 mins by gamma counter
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 491.51, ALogP 2.25, HBA 6, HBD 3, PSA 107.45, QED 0.57
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3ccncn3)CC2)C1
InChIKey: YAFRFZRHFCETGN-DNVFCKCGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC after 30 mins by gamma counter
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 491.51, ALogP 2.25, HBA 6, HBD 3, PSA 107.45, QED 0.57
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3cncnc3)CC2)C1
InChIKey: GAKKMSMTYSFQMD-TXTKFYIRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC after 30 mins by gamma counter
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 491.51, ALogP 2.25, HBA 6, HBD 3, PSA 107.45, QED 0.57
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3cccnn3)CC2)C1
InChIKey: CZBSLXMXLJXEBP-DNVFCKCGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC after 30 mins by gamma counter
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 491.51, ALogP 2.25, HBA 6, HBD 3, PSA 107.45, QED 0.57
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3ccnnc3)CC2)C1
InChIKey: HBTZTMSFUWNTTQ-TXTKFYIRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC after 30 mins by gamma counter
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 491.51, ALogP 2.25, HBA 6, HBD 3, PSA 107.45, QED 0.57
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3cnccn3)CC2)C1
InChIKey: VVCJMAZMIRREGR-DNVFCKCGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC after 30 mins by gamma counter
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 491.51, ALogP 2.25, HBA 6, HBD 3, PSA 107.45, QED 0.57
Compound (SMILES): Cc1ccc([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: ANPZZLAVOITWAV-TZBSWOFLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC after 30 mins by gamma counter
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 504.55, ALogP 3.16, HBA 5, HBD 3, PSA 94.56, QED 0.56
Compound (SMILES): COc1ccc([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1.CS(=O)(=O)O
InChIKey: SOUKAJZEGIHVAV-VXBHWDOESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC after 30 mins by gamma counter
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 520.55, ALogP 2.86, HBA 6, HBD 3, PSA 103.79, QED 0.52
Compound (SMILES): CCOc1ccc([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: GBHFJHHZNPQVSF-XLGIIRLISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC after 30 mins by gamma counter
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 534.58, ALogP 3.25, HBA 6, HBD 3, PSA 103.79, QED 0.48
Compound (SMILES): Cc1cc(F)ccc1[C@H]1CN(C(=O)C(N)=O)CC[C@@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JNSYLTHKBVSSSE-VQTJNVASSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 547.47, ALogP 4.25, HBA 3, HBD 1, PSA 83.71, QED 0.46
Compound (SMILES): Cc1cc(F)ccc1[C@H]1CN(C(=O)C(=O)NO)CC[C@@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YGZREHQKRAUHGY-VQTJNVASSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 563.47, ALogP 4.27, HBA 4, HBD 2, PSA 89.95, QED 0.25
Compound (SMILES): Cc1cc(F)ccc1[C@@H]1CN(C(=O)C(N)=O)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JNSYLTHKBVSSSE-UXHICEINSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 547.47, ALogP 4.25, HBA 3, HBD 1, PSA 83.71, QED 0.46
Compound (SMILES): Cc1cc(F)ccc1[C@H]1CN(C(=O)C(N)=O)CC[C@@H]1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SRLYUYRWDOPUDB-SZFUDVHCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 561.5, ALogP 4.81, HBA 3, HBD 1, PSA 83.71, QED 0.43
Compound (SMILES): Cc1cc(F)ccc1[C@H]1CN(C(=O)C(N)=O)CC[C@@H]1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SRLYUYRWDOPUDB-PUCZYUMASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 561.5, ALogP 4.81, HBA 3, HBD 1, PSA 83.71, QED 0.43
Compound (SMILES): CNc1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)ccc3c12
InChIKey: XSWPNNVNUYUWQF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 386.27, ALogP 4.4, HBA 5, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): CNc1ccnc2sc3c(=O)n(-c4ccc(C#N)cc4)ccc3c12
InChIKey: YTTWCPCTWVFRJA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 332.39, ALogP 3.51, HBA 6, HBD 1, PSA 70.71, QED 0.61
Compound (SMILES): CNc1ccnc2sc3c(=O)n(-c4ccc(OC)c(F)c4)ccc3c12
InChIKey: JCKIOPOXTGNOEZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 355.39, ALogP 3.79, HBA 6, HBD 1, PSA 56.15, QED 0.61
Compound (SMILES): CNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4F)ccc3c12
InChIKey: KGJIPHQCBIDCPF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 355.39, ALogP 3.79, HBA 6, HBD 1, PSA 56.15, QED 0.61
Compound (SMILES): CNc1ccnc2sc3c(=O)n(-c4ccc5scnc5c4)ccc3c12
InChIKey: GIASGKXSWXCTBM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 364.45, ALogP 4.25, HBA 7, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): CCNc1ccnc2sc3c(=O)n(-c4ccc(C)cc4)ccc3c12
InChIKey: FFHLEUXCUVULKP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 335.43, ALogP 4.34, HBA 5, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): Cc1ccc(-n2ccc3c(sc4nccc(NC5CC5)c43)c2=O)cc1
InChIKey: WMWQHLURBIIHPM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 347.44, ALogP 4.48, HBA 5, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): CCNc1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4)ccc3c12
InChIKey: OLUSWPXQHCOICN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 355.85, ALogP 4.69, HBA 5, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): O=c1c2sc3nccc(NC4CC4)c3c2ccn1-c1ccc(Cl)cc1
InChIKey: VBZHSXFBAXRRKG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 367.86, ALogP 4.83, HBA 5, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): CCNc1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)ccc3c12
InChIKey: MUPZFNJRWTYJIF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 400.3, ALogP 4.79, HBA 5, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): O=c1c2sc3nccc(NC4CC4)c3c2ccn1-c1ccc(Br)cc1
InChIKey: AIKMKUBZPSFYFF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 412.31, ALogP 4.94, HBA 5, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): COc1ccc(-n2ccc3c(sc4ncnc(N(C)C)c43)c2=O)cc1
InChIKey: CNBBALBKWKNMJK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 352.42, ALogP 3.07, HBA 7, HBD 0, PSA 60.25, QED 0.57
Compound (SMILES): CNc1ncnc2sc3c(=O)n(-c4ccc(OC)cc4)ccc3c12
InChIKey: DMLCANDZGIGPGP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 338.39, ALogP 3.05, HBA 7, HBD 1, PSA 69.04, QED 0.62
Compound (SMILES): CCNc1ncnc2sc3c(=O)n(-c4ccc(OC)cc4)ccc3c12
InChIKey: UKPPGFGGYZRPPL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 352.42, ALogP 3.44, HBA 7, HBD 1, PSA 69.04, QED 0.61
Compound (SMILES): COc1ccc(-n2ccc3c(sc4ncnc(NC5CC5)c43)c2=O)cc1
InChIKey: QIVJNIYDUQGHJQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 364.43, ALogP 3.58, HBA 7, HBD 1, PSA 69.04, QED 0.6
Compound (SMILES): Cc1ccc(-n2ccc3c(sc4ncnc(N(C)C)c43)c2=O)cc1
InChIKey: WADCFRMQUXZHQS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 336.42, ALogP 3.37, HBA 6, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): CNc1ncnc2sc3c(=O)n(-c4ccc(C)cc4)ccc3c12
InChIKey: ZUOKDHCWCLGJBQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 322.39, ALogP 3.35, HBA 6, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): CCNc1ncnc2sc3c(=O)n(-c4ccc(C)cc4)ccc3c12
InChIKey: CNFAEBPKUNACJT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 336.42, ALogP 3.74, HBA 6, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): Cc1ccc(-n2ccc3c(sc4ncnc(NC5CC5)c43)c2=O)cc1
InChIKey: IZXQPAIBAFLWPA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human metabotropic glutamate receptor 1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 348.43, ALogP 3.88, HBA 6, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(Nc2cc(C)nc(Nc3ccc(C(=O)OCC)cc3)n2)cc1
InChIKey: XQABJHMTLNZEJT-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of recombinant PDK1 using P2925 peptide as substrate by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 420.47, ALogP 4.63, HBA 8, HBD 2, PSA 102.44, QED 0.51
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCN(C)CC2)CC1
InChIKey: JVEDYEAHCZWSNS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 540.77, ALogP 3.32, HBA 6, HBD 0, PSA 64.17, QED 0.46
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCN(c3ccccc3)CC2)CC1
InChIKey: JYULPTUAHQIXEE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 602.85, ALogP 4.9, HBA 6, HBD 0, PSA 64.17, QED 0.31
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCN(c3cccc(F)c3)CC2)CC1
InChIKey: XXWFSNOROXVFAO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 620.84, ALogP 5.04, HBA 6, HBD 0, PSA 64.17, QED 0.3
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCN(C(C)=O)CC2)CC1
InChIKey: JDFSLKRZSJQKFT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 568.78, ALogP 3.24, HBA 6, HBD 0, PSA 81.24, QED 0.44
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: UBUVIBVKTHGWMX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 604.84, ALogP 2.65, HBA 7, HBD 0, PSA 98.31, QED 0.39
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCN(S(=O)(=O)CC)CC2)CC1
InChIKey: BDNJKHFQQJXFNJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 618.87, ALogP 3.04, HBA 7, HBD 0, PSA 98.31, QED 0.36
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccccc2)N2CCN(S(=O)(=O)C(F)(F)F)CC2)CC1
InChIKey: VUBTZEVOZNXJTP-NDEPHWFRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 658.81, ALogP 3.54, HBA 7, HBD 0, PSA 98.31, QED 0.36
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccccc2)N2CCN(S(=O)(=O)CC(F)(F)F)CC2)CC1
InChIKey: MELLPTHIQUBYAE-LJAQVGFWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 672.84, ALogP 3.59, HBA 7, HBD 0, PSA 98.31, QED 0.34
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCC(C)CC2)CC1
InChIKey: ZZWCWEGNNCVDPY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 539.79, ALogP 4.81, HBA 5, HBD 0, PSA 60.93, QED 0.43
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCC(Cc3ccccc3)CC2)CC1
InChIKey: PNYWSRFQQRUDKN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 615.88, ALogP 6.03, HBA 5, HBD 0, PSA 60.93, QED 0.25
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCC(C(C)=O)CC2)CC1
InChIKey: KIBDJJXRHBWQSZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 567.8, ALogP 4.38, HBA 6, HBD 0, PSA 78, QED 0.4
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)C2CCN(C)CC2)CC1
InChIKey: XWKXPLPDTIDFPV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 539.79, ALogP 4.46, HBA 5, HBD 0, PSA 60.93, QED 0.45
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)C2CCN(Cc3ccccc3)CC2)CC1
InChIKey: QITNIAPXIUPAEO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 615.88, ALogP 6.03, HBA 5, HBD 0, PSA 60.93, QED 0.25
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)C2CCN(C(C)=O)CC2)CC1
InChIKey: NHZGJOFLEPXQTB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 567.8, ALogP 4.38, HBA 5, HBD 0, PSA 78, QED 0.43
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccccc2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: PPYMERDBEMQHQM-PMERELPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 603.85, ALogP 3.79, HBA 6, HBD 0, PSA 95.07, QED 0.39
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)C2CCN(S(=O)(=O)CC)CC2)CC1
InChIKey: HGUBMNSXGREHNN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 617.88, ALogP 4.18, HBA 6, HBD 0, PSA 95.07, QED 0.35
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccccc2)C2CCN(S(=O)(=O)C(F)(F)F)CC2)CC1
InChIKey: HFLVCCCLGAIFBB-LJAQVGFWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 657.82, ALogP 4.68, HBA 6, HBD 0, PSA 95.07, QED 0.35
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)C2CCN(S(=O)(=O)CC(F)(F)F)CC2)CC1
InChIKey: YMVUDXXJWGJTPG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 671.85, ALogP 4.72, HBA 6, HBD 0, PSA 95.07, QED 0.32
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: GQYTWMORXNLJCB-LJAQVGFWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 640.82, ALogP 2.93, HBA 7, HBD 0, PSA 98.31, QED 0.37
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cccc(S(C)(=O)=O)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: POSCTKCOIKQVHU-WJOKGBTCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 681.94, ALogP 3.19, HBA 8, HBD 0, PSA 129.21, QED 0.33
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cccc(OC)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: STVUFIPEQOBZAX-WJOKGBTCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 633.88, ALogP 3.8, HBA 7, HBD 0, PSA 104.3, QED 0.35
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cccc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: YBLZDNSYXSHJJF-SSEXGKCCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 621.84, ALogP 3.93, HBA 6, HBD 0, PSA 95.07, QED 0.38
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cccc(C)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: SUOVSKFZWHJHSK-WJOKGBTCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 617.88, ALogP 4.1, HBA 6, HBD 0, PSA 95.07, QED 0.38
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: QOSMEMHKXNNIGG-SSEXGKCCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 639.83, ALogP 4.07, HBA 6, HBD 0, PSA 95.07, QED 0.37
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(Cl)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: CUHPXYVMUDWNGU-SSEXGKCCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 656.29, ALogP 4.58, HBA 6, HBD 0, PSA 95.07, QED 0.35
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(C)cc(C)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: IKWARAQMGAFTPX-JGCGQSQUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 631.91, ALogP 4.41, HBA 6, HBD 0, PSA 95.07, QED 0.36
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cccc(Cl)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: KYLOZBUIUJEBQB-SSEXGKCCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 638.3, ALogP 4.44, HBA 6, HBD 0, PSA 95.07, QED 0.36
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cccc(C(F)(F)F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: VVWTYHCFZJLFJA-SSEXGKCCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 671.85, ALogP 4.81, HBA 6, HBD 0, PSA 95.07, QED 0.34
Compound (SMILES): Cc1cc2nn(-c3ccccc3)c(C)c2c(=O)o1
InChIKey: NWAMTIIDHNPAPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 240.26, ALogP 2.6, HBA 4, HBD 0, PSA 48.03, QED 0.66
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)CC2
InChIKey: DVHSQIPHRVBFFO-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of full length human microsomal DGAT-1 expressed in baculovirus infected insect Sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 380.45, ALogP 3.01, HBA 5, HBD 2, PSA 109.41, QED 0.84
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccccc21
InChIKey: VFRYWNKBMCTSEA-NTMALXAHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK2/CyclinE expressed in baculovirus insect cell system using Rb as substrate after 30 mins by scintillation counting
Measurement: IC50 = 5355 nM (pChEMBL 5.269999980926514)
Descriptors: MW 240.26, ALogP 2.52, HBA 2, HBD 2, PSA 54.12, QED 0.79
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: BDXDLMWAHSTBQF-YFHOEESVSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK2/CyclinE expressed in baculovirus insect cell system using Rb as substrate after 30 mins by scintillation counting
Measurement: IC50 = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 258.25, ALogP 2.66, HBA 2, HBD 2, PSA 54.12, QED 0.81