lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2CCN(CCCCO[N+](=O)[O-])CC2)cc1
InChIKey: ANYFNAGACQKDRS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.49, ALogP 2.71, HBA 8, HBD 1, PSA 133.59, QED 0.32
Compound (SMILES): COc1cccc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1
InChIKey: DOISXLKSSWUGNW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase using poly(rA)/pligo(dT) template
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 338.77, ALogP 2.23, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1C
InChIKey: IZCPNKDVZIURPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase using poly(rA)/pligo(dT) template
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 364.85, ALogP 3.45, HBA 4, HBD 1, PSA 71.93, QED 0.76
Compound (SMILES): Cc1c(C)c(C)c(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c(C)c1C
InChIKey: QTFAFXQTVIFDBF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase using poly(rA)/pligo(dT) template
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 378.88, ALogP 3.76, HBA 4, HBD 1, PSA 71.93, QED 0.74
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OJNRZLKTSXCFIM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase using poly(rA)/pligo(dT) template
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 444.74, ALogP 4.26, HBA 4, HBD 1, PSA 71.93, QED 0.6
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c(C)c1
InChIKey: DTCDDPOBJLMFDD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase using poly(rA)/pligo(dT) template
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 350.83, ALogP 3.15, HBA 4, HBD 1, PSA 71.93, QED 0.77
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CNC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: KQIGSADDMXCJMD-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 622.77, ALogP 3.23, HBA 8, HBD 3, PSA 144.41, QED 0.29
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CNC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: GTAGWCHGYVIGBT-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 636.79, ALogP 3.62, HBA 8, HBD 3, PSA 144.41, QED 0.26
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CNCC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: HOHQVCOBDKRZOX-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 636.79, ALogP 3.62, HBA 8, HBD 3, PSA 144.41, QED 0.26
Compound (SMILES): COc1cc(OC)c2c(C)c(N3CCN(C)CC3)c(=O)oc2c1
InChIKey: FTBBXYKBHDWXDK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 318.37, ALogP 1.87, HBA 6, HBD 0, PSA 55.15, QED 0.81
Compound (SMILES): Cc1c(N2CCN(C)CC2)c(=O)oc2cc(N(C)C)ccc12
InChIKey: OAAAHFCYRYRNQC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 301.39, ALogP 1.92, HBA 5, HBD 0, PSA 39.93, QED 0.79
Compound (SMILES): COc1ccc2c(C)c(N3CCN(C)CC3)c(=O)oc2c1
InChIKey: KYSJCKNWAUMJJL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 288.35, ALogP 1.86, HBA 5, HBD 0, PSA 45.92, QED 0.79
Compound (SMILES): CCOc1ccc2c(C)c(N3CCN(C)CC3)c(=O)oc2c1
InChIKey: AZSQCMKPANDUGH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 302.37, ALogP 2.25, HBA 5, HBD 0, PSA 45.92, QED 0.81
Compound (SMILES): CCC1CCC(Oc2ccc3c(C)c(N4CCN(C)CC4)c(=O)oc3c2)CC1
InChIKey: GCHCDLAJHUZBCL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 384.52, ALogP 4.2, HBA 5, HBD 0, PSA 45.92, QED 0.74
Compound (SMILES): COc1ccc(COc2ccc3c(C)c(N4CCN(C)CC4)c(=O)oc3c2)cc1
InChIKey: ZAOPGMXFLFJFND-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells
Measurement: IC50 = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 394.47, ALogP 3.44, HBA 6, HBD 0, PSA 55.15, QED 0.62
Compound (SMILES): CC1(C)OB(c2ccc(O)c(NC(=O)COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2)OC1(C)C
InChIKey: OBDXJUBRYQYOCS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human HeLa cells after 12 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 503.45
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cc(B(O)O)ccc1O
InChIKey: FGVOSKQTRWPEEW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human HeLa cells after 12 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 421.3
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2O)cc1
InChIKey: LGCRRSOMHDQIOD-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human HeLa cells after 12 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 90600 nM (pChEMBL 4.039999961853027)
Descriptors: MW 383.25
Compound (SMILES): CCc1ccc(OCC(=O)Nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2O)cc1
InChIKey: NZDHWXCIDIKWKY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human HeLa cells after 12 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 91800 nM (pChEMBL 4.039999961853027)
Descriptors: MW 397.28
Compound (SMILES): O[C@@H](CN1c2cccc(-c3cc(F)cc(F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)F)c1)C(F)(F)F
InChIKey: VLAPCDNSCIZBSY-RTWAWAEBSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human cholesteryl ester transfer protein by scintillation proximity assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 519.39, ALogP 6.39, HBA 4, HBD 1, PSA 41.93, QED 0.4
Compound (SMILES): O[C@@H](CN1c2cccc(-c3cc(F)c(F)c(F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)F)c1)C(F)(F)F
InChIKey: LFZMQMDJIJUMCR-UXHICEINSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human cholesteryl ester transfer protein by scintillation proximity assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 537.38, ALogP 6.53, HBA 4, HBD 1, PSA 41.93, QED 0.3
Compound (SMILES): NC(=S)N/N=C(\c1cccc(Cl)c1)c1cccc(Br)c1
InChIKey: ALSDUNNWDPRNDZ-AQTBWJFISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 368.69, ALogP 3.69, HBA 2, HBD 2, PSA 50.41, QED 0.49
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1cccc(C(F)(F)F)c1
InChIKey: ZBAFQYXTBJULQF-FYJGNVAPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 402.24, ALogP 4.05, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): Cc1cccc(/C(=N\NC(N)=S)c2cccc(Br)c2)c1
InChIKey: UUHYYCURIRMTND-NBVRZTHBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 348.27, ALogP 3.34, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): NC(=S)N/N=C(\c1ccc(F)cc1)c1cccc(Br)c1
InChIKey: DQFLMQLDPNLRNE-QGOAFFKASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 352.23, ALogP 3.17, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): NC(=S)N/N=C(\c1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: BKBWFIWTDFOUBK-QGOAFFKASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 368.69, ALogP 3.69, HBA 2, HBD 2, PSA 50.41, QED 0.49
Compound (SMILES): NC(=S)N/N=C(\c1ccc(Br)cc1)c1cccc(Br)c1
InChIKey: QZFQNEKEZHCGLR-QGOAFFKASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.14, ALogP 3.8, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): COc1ccc(C(=O)c2oc3ccc4c(C)cc(=O)oc4c3c2-c2ccccc2)cc1
InChIKey: MNMMBARPDWFDFC-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of NF-KB p50 subunit/DNA interaction after 20 mins by EMSA
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 410.43, ALogP 5.75, HBA 5, HBD 0, PSA 69.65, QED 0.28
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3ccccc3)n2C)n(C)c1=O
InChIKey: LSJWXGMOPMJCHP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine receptor A1 in rat brain membrane in presence of GTP by GTP shift assay
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 300.32, ALogP 0.55, HBA 7, HBD 0, PSA 71.05, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: XCVMGVIPMZLFEU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as 4-hydroxyquinoline formation by fluorimetry
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 334.76, ALogP 1.2, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3cccc(Br)c3)n2C)n(C)c1=O
InChIKey: UMXJQISLIGIYPW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as 4-hydroxyquinoline formation by fluorimetry
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 379.21, ALogP 1.31, HBA 7, HBD 0, PSA 71.05, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3cccc(F)c3)n2C)n(C)c1=O
InChIKey: YAQZRUHNOYDFHZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as 4-hydroxyquinoline formation by fluorimetry
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 318.31, ALogP 0.69, HBA 7, HBD 0, PSA 71.05, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3cccc(C(F)(F)F)c3)n2C)n(C)c1=O
InChIKey: MJKQEGLZEOPZNY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as 4-hydroxyquinoline formation by fluorimetry
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 368.31, ALogP 1.57, HBA 7, HBD 0, PSA 71.05, QED 0.7
Compound (SMILES): Cc1cccc(COc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIKey: AFSVTGXZVYXITM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as 4-hydroxyquinoline formation by fluorimetry
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 314.35, ALogP 0.86, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2cccc(OCCCN3CCCCC3)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: ADIKCZFXHLGEBV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay
Measurement: EC50 = 1121 nM (pChEMBL 5.949999809265137)
Descriptors: MW 543.71, ALogP 6.15, HBA 5, HBD 1, PSA 74.87, QED 0.27
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2cccc(OCCCN3CCOCC3)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: ZTHIQZSSRDLVDZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay
Measurement: EC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 545.68, ALogP 5, HBA 6, HBD 1, PSA 84.1, QED 0.32
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2cccc(OCCCN3CCN(C)CC3)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: GTZQUGPSEGPLGG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay
Measurement: EC50 = 1023 nM (pChEMBL 5.989999771118164)
Descriptors: MW 558.72, ALogP 4.91, HBA 6, HBD 1, PSA 78.11, QED 0.31
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(F)ccc21
InChIKey: PIVQVFFIZHFKHL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 563.67, ALogP 5.13, HBA 6, HBD 1, PSA 84.1, QED 0.3
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(F)ccc21
InChIKey: MQJXATYHWGVGKI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 549.64, ALogP 4.74, HBA 6, HBD 1, PSA 84.1, QED 0.43
Compound (SMILES): CC(C)(Cc1cc(F)cc(F)c1)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: UWQJICGNPSDFOS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 392.4, ALogP 2.65, HBA 5, HBD 4, PSA 90.82, QED 0.61
Compound (SMILES): CC(C)(Cc1ccc(C(F)(F)F)cc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: ZFISPGSHSXGLQN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 424.42, ALogP 3.39, HBA 5, HBD 4, PSA 90.82, QED 0.57
Compound (SMILES): CC(C)(Cc1cccc(C(F)(F)F)c1)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: AOBQGHZAKUAZSB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 424.42, ALogP 3.39, HBA 5, HBD 4, PSA 90.82, QED 0.57
Compound (SMILES): CC(C)(Cc1ccc(OC(F)(F)F)cc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: XKZCRXWEEMHDDT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 440.42, ALogP 3.27, HBA 6, HBD 4, PSA 100.05, QED 0.53
Compound (SMILES): CC(C)(Cc1ccc(F)cc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: VIGWCKLXTREABD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 374.41, ALogP 2.51, HBA 5, HBD 4, PSA 90.82, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N(CCCN1CCN(c2ccc(F)cc2)CC1)CC1CC1
InChIKey: VVTDHDJLGYYTGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in avCHO-K1 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 481.64, ALogP 4.59, HBA 4, HBD 0, PSA 43.86, QED 0.45
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N(CCCN1CCN(c2ccccc2)CC1)CC1CC1
InChIKey: XWVOPOKWTRXOEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in avCHO-K1 cells
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 464.64, ALogP 3.85, HBA 5, HBD 0, PSA 56.75, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCN(CC2CC2)S(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: BUZRERKWTGJPRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in avCHO-K1 cells
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 494.66, ALogP 3.86, HBA 6, HBD 0, PSA 65.98, QED 0.43
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N(CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)CC1CC1
InChIKey: MOHNVYNDWAHEEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in avCHO-K1 cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 532.63, ALogP 4.87, HBA 5, HBD 0, PSA 56.75, QED 0.39
Compound (SMILES): CC1=C(C(=O)N2CCC[C@H]2c2ccc(F)cc2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: LADJRPDOKVCQCG-NZQKXSOJSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 471.36, ALogP 5.98, HBA 4, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2=CCN(CCCCO[N+](=O)[O-])CC2)cc1
InChIKey: QRCQUEDVIMEIAY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 488.49, ALogP 3.37, HBA 8, HBD 0, PSA 107.57, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2=CCN(CCCCO[N+](=O)[O-])CC2)cc1
InChIKey: HDDIYOVPLWDDPY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 489.48, ALogP 2.62, HBA 8, HBD 1, PSA 133.59, QED 0.33
Compound (SMILES): COc1cccc(N(C)C(=O)c2c(-c3ccccc3Cl)noc2C)c1
InChIKey: WFGAXKTYJDIHQF-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 356.81, ALogP 4.59, HBA 4, HBD 0, PSA 55.57, QED 0.69
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)nc32)c1
InChIKey: WUEBMTNCIUQAAC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase using poly(rA)/pligo(dT) template
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 337.79, ALogP 2.23, HBA 5, HBD 1, PSA 84.82, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(=S)[nH]c3ccc(Cl)cc32)cc1C
InChIKey: XGUKQJNTBMFLGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase using poly(rA)/pligo(dT) template
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 352.87, ALogP 4.21, HBA 4, HBD 1, PSA 54.86, QED 0.7
Compound (SMILES): Cc1ccccc1S(=O)(=O)n1c(=O)[nH]c2ccc(Cl)cc21
InChIKey: PUCPHSAQZJSJLP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase using poly(rA)/pligo(dT) template
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 322.77, ALogP 2.53, HBA 4, HBD 1, PSA 71.93, QED 0.79
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CNCC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: PCBHSBVCAWKRQU-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 650.82, ALogP 4.01, HBA 8, HBD 3, PSA 144.41, QED 0.24
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN(C)C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: ZQBFJKVOQPLCOS-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 636.79, ALogP 3.57, HBA 8, HBD 2, PSA 135.62, QED 0.32
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN(C)C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: ZNFDYAMNUKXRBL-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 650.82, ALogP 3.96, HBA 8, HBD 2, PSA 135.62, QED 0.29
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN(CC)CC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: ZNKVMQXDVAIQCY-PMERELPUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 664.85, ALogP 4.35, HBA 8, HBD 2, PSA 135.62, QED 0.27
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN(CC)CC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: MYHNIJJCSIATFP-HKBQPEDESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 678.87, ALogP 4.74, HBA 8, HBD 2, PSA 135.62, QED 0.24
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN4CCCC4)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: UZCPEIIGRIENAP-PMERELPUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 662.83, ALogP 4.1, HBA 8, HBD 2, PSA 135.62, QED 0.3
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN4CCCC4)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: BDSUWXPQUDLPGI-HKBQPEDESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 676.86, ALogP 4.5, HBA 8, HBD 2, PSA 135.62, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CCOC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: AAPYSFDTKKNFER-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 651.8, ALogP 4.44, HBA 8, HBD 2, PSA 141.61, QED 0.27
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CCN)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: YTYYZTNSDKOFAK-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 636.79, ALogP 3.75, HBA 8, HBD 3, PSA 158.4, QED 0.26
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CCN(C)C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: FBOMBBKKNSXBMI-PMERELPUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 664.85, ALogP 4.35, HBA 8, HBD 2, PSA 135.62, QED 0.27
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CCN4CCCC4)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: XIHHGJKVYXBSLG-YTTGMZPUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 690.89, ALogP 4.89, HBA 8, HBD 2, PSA 135.62, QED 0.25
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CNC(C)=O)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: IQKNKMBIUZDPKW-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 664.8, ALogP 3.54, HBA 8, HBD 3, PSA 161.48, QED 0.26
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN4CCCC4=O)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: SWVNGPOJOZKTNE-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 676.81, ALogP 3.63, HBA 8, HBD 2, PSA 152.69, QED 0.3
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(N)=O)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: COZGGNIQUZFSOQ-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 636.75, ALogP 2.88, HBA 8, HBD 3, PSA 175.47, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)NC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: HBBKRUIVEKQEGQ-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 650.78, ALogP 3.15, HBA 8, HBD 3, PSA 161.48, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)NCC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: AQONGNHQJIAODR-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 664.8, ALogP 3.54, HBA 8, HBD 3, PSA 161.48, QED 0.26
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)NC(C)C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: PAIVOHUBUGKRRP-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 664.8, ALogP 3.53, HBA 8, HBD 3, PSA 161.48, QED 0.27
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)NC(C)C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: MFZAHWNPAKRZPC-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 678.83, ALogP 3.92, HBA 8, HBD 3, PSA 161.48, QED 0.25
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N(C)C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: LDHAQIALBFKEEW-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 650.78, ALogP 3.1, HBA 8, HBD 2, PSA 152.69, QED 0.33
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N(C)C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: FNOMUYCQBSSGRQ-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 664.8, ALogP 3.49, HBA 8, HBD 2, PSA 152.69, QED 0.31
Compound (SMILES): CCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N(CC)CC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: DDKMGIAFBBKSKW-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 664.8, ALogP 3.49, HBA 8, HBD 2, PSA 152.69, QED 0.33
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N(CC)CC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: WKKUATZLMVGXFP-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 678.83, ALogP 3.88, HBA 8, HBD 2, PSA 152.69, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N(CC)CC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: ZSKGCJKMENGIGH-PMERELPUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 692.86, ALogP 4.27, HBA 8, HBD 2, PSA 152.69, QED 0.26
Compound (SMILES): CCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N(CC)CC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: PERRQLWKIDIDAR-HKBQPEDESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 706.88, ALogP 4.66, HBA 8, HBD 2, PSA 152.69, QED 0.24
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N4CCC4)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: YVKOAVOVRUXCEG-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 676.81, ALogP 3.63, HBA 8, HBD 2, PSA 152.69, QED 0.3
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N4CCCC4)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: VHJZVQVHJHUWNG-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells in presence of 0.4% human serum albumin
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 676.81, ALogP 3.63, HBA 8, HBD 2, PSA 152.69, QED 0.32
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N4CCCC4)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: ALLHEJMQIBVNHN-PMERELPUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells in presence of 0.4% human serum albumin
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 690.84, ALogP 4.02, HBA 8, HBD 2, PSA 152.69, QED 0.3
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCNCC3)cc(-c3ccccc3)n2)CC1
InChIKey: WZOHFILVIRDUOS-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 594.71, ALogP 2.59, HBA 8, HBD 3, PSA 144.41, QED 0.32
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: OTMHMOLFLJRVHH-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 608.74, ALogP 2.93, HBA 8, HBD 2, PSA 135.62, QED 0.35
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(CCC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: DAHNSCDTKJRDMZ-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 636.79, ALogP 3.71, HBA 8, HBD 2, PSA 135.62, QED 0.3
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(CCO)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: DXBRLEMSFCNTSC-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 638.77, ALogP 2.3, HBA 9, HBD 3, PSA 155.85, QED 0.26
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(CCOC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: NPYHYPXFIXQVKJ-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 652.79, ALogP 2.95, HBA 9, HBD 2, PSA 144.85, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(CCOCCC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: IDWQNQBELOTRDC-PMERELPUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 680.85, ALogP 3.73, HBA 9, HBD 2, PSA 144.85, QED 0.24
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(CCN)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: IWSGYGHSRAMOMA-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 637.78, ALogP 2.26, HBA 9, HBD 3, PSA 161.64, QED 0.26
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(CCN(C)C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: QVDUATIHFXFZOX-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 665.84, ALogP 2.87, HBA 9, HBD 2, PSA 138.86, QED 0.27
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(CCCN(C)C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: GYSJGWRPHHOVIU-PMERELPUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 679.86, ALogP 3.26, HBA 9, HBD 2, PSA 138.86, QED 0.25
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(CCS(C)(=O)=O)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: KGTFCUMIABISFW-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 700.86, ALogP 2.35, HBA 10, HBD 2, PSA 169.76, QED 0.26
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(CC(N)=O)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: VYXLOYYJVXSXNT-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 651.76, ALogP 1.79, HBA 9, HBD 3, PSA 178.71, QED 0.26
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(CC(=O)N(C)C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: JPFSFMWIGQXQHP-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 679.82, ALogP 2.39, HBA 9, HBD 2, PSA 155.93, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(CC(=O)N(CC)CC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: FQXPKQZNONWCSH-PMERELPUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 707.87, ALogP 3.17, HBA 9, HBD 2, PSA 155.93, QED 0.25
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(CC(=O)N4CCCC4)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: GYJIGVIZMDGPSV-PMERELPUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 705.86, ALogP 2.93, HBA 9, HBD 2, PSA 155.93, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(C(C)=O)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: WSUVVCWTIUBKMS-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 636.75, ALogP 2.85, HBA 8, HBD 2, PSA 152.69, QED 0.34
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(C(=O)C(C)C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: WBWBDWHLNLNYJJ-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 664.8, ALogP 3.49, HBA 8, HBD 2, PSA 152.69, QED 0.31
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(C(=O)CN(C)C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: JNQSNJANVBQRBM-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 679.82, ALogP 2.39, HBA 9, HBD 2, PSA 155.93, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(C(N)=O)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: VCUMVGFDHFQGEW-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 637.74, ALogP 2.38, HBA 8, HBD 3, PSA 178.71, QED 0.29
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(C(=O)N(C)C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: CBLIQENJRDLRAN-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 665.79, ALogP 2.99, HBA 8, HBD 2, PSA 155.93, QED 0.33
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(C(=O)N(CC)CC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: BGPILGQGXWSFLA-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 693.85, ALogP 3.77, HBA 8, HBD 2, PSA 155.93, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(C(=O)N4CCCC4)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: CWERVTOUFBNKMQ-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 691.83, ALogP 3.52, HBA 8, HBD 2, PSA 155.93, QED 0.32
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC[C@H](O)C3)cc(-c3ccccc3)n2)CC1
InChIKey: IVOQNAUOSVRACT-UIOOFZCWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 609.72, ALogP 3.14, HBA 8, HBD 3, PSA 152.61, QED 0.31
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC[C@@H](O)C3)cc(-c3ccccc3)n2)CC1
InChIKey: IVOQNAUOSVRACT-FTJBHMTQSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 609.72, ALogP 3.14, HBA 8, HBD 3, PSA 152.61, QED 0.31
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCCC(OC)C3)cc(-c3ccccc3)n2)CC1
InChIKey: BENZZVSVNAGPOJ-GEVKEYJPSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 623.75, ALogP 3.8, HBA 8, HBD 2, PSA 141.61, QED 0.32
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCCC(COC)C3)cc(-c3ccccc3)n2)CC1
InChIKey: BCYVQKJKMUUCCP-NMXAJACMSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 637.78, ALogP 4.05, HBA 8, HBD 2, PSA 141.61, QED 0.29
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCCC(N)C3)cc(-c3ccccc3)n2)CC1
InChIKey: OETMKYZCXRIQDL-JKGBFCRXSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 608.74, ALogP 3.11, HBA 8, HBD 3, PSA 158.4, QED 0.31
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCCC(N4CCCC4)C3)cc(-c3ccccc3)n2)CC1
InChIKey: ZRYINXBOWQYSAX-TXDWVUBVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 662.83, ALogP 4.25, HBA 8, HBD 2, PSA 135.62, QED 0.3
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCCC(CN4CCCC4)C3)cc(-c3ccccc3)n2)CC1
InChIKey: OFSAUXMIQFERJS-JFINJBMXSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 676.86, ALogP 4.5, HBA 8, HBD 2, PSA 135.62, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCCC(CNC(C)=O)C3)cc(-c3ccccc3)n2)CC1
InChIKey: HIIZJKJJWKJGJY-BTMGADRYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 664.8, ALogP 3.54, HBA 8, HBD 3, PSA 161.48, QED 0.26
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCCC(CN4CCCC4=O)C3)cc(-c3ccccc3)n2)CC1
InChIKey: XEUZDTVZHSKSFV-MILIPEGGSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 690.84, ALogP 4.02, HBA 8, HBD 2, PSA 152.69, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCCC(C(N)=O)C3)cc(-c3ccccc3)n2)CC1
InChIKey: GHXNUPGTACUZGO-JKGBFCRXSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 636.75, ALogP 2.88, HBA 8, HBD 3, PSA 175.47, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCCC(C(=O)N(CC)CC)C3)cc(-c3ccccc3)n2)CC1
InChIKey: ODYRJMQJGGUTNZ-TXDWVUBVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 692.86, ALogP 4.27, HBA 8, HBD 2, PSA 152.69, QED 0.26
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(N3CCC(O)C3)cc(-c3ccccc3)n2)CC1
InChIKey: YBRICPHMUGKTCX-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 595.7, ALogP 2.75, HBA 8, HBD 3, PSA 152.61, QED 0.31
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC[C@H](OCC(=O)N(C)C)C3)cc(-c3ccccc3)n2)CC1
InChIKey: JSFHMZINYVWWHB-NSOVKSMOSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 680.8, ALogP 2.87, HBA 9, HBD 2, PSA 161.92, QED 0.27
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC[C@@H](OCC(=O)N(CC)CC)C3)cc(-c3ccccc3)n2)CC1
InChIKey: BGINHWJOXRVALY-IHLOFXLRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 708.86, ALogP 3.65, HBA 9, HBD 2, PSA 161.92, QED 0.23
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(N3CCC(CO)C3)cc(-c3ccccc3)n2)CC1
InChIKey: GOYTYHASLSAVTG-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12 receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 609.72, ALogP 3, HBA 8, HBD 3, PSA 152.61, QED 0.29