lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)S(=O)(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Br)c1
InChIKey: DQTJARKBAYAYBN-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 496.43, ALogP 3.23, HBA 5, HBD 1, PSA 85.85, QED 0.66
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)N(C)c3ccccc3)CC2)c(Cl)c1
InChIKey: FRBSOHBKGYVKPB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 402.88, ALogP 3.29, HBA 5, HBD 0, PSA 65.98, QED 0.73
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccccc3Cl)CC2)nc1C(F)(F)F
InChIKey: DOHVAAJJNYHHFN-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 481.86, ALogP 4.16, HBA 6, HBD 1, PSA 98.56, QED 0.66
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccccc3C)CC2)nc1C(F)(F)F
InChIKey: FXQBFDYJKIQJEV-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 461.44, ALogP 3.81, HBA 6, HBD 1, PSA 98.56, QED 0.7
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccccc3C(C)C)CC2)nc1C(F)(F)F
InChIKey: PRUYIIUOFVUTNB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 489.5, ALogP 4.63, HBA 6, HBD 1, PSA 98.56, QED 0.62
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccccc3OC)CC2)nc1C(F)(F)F
InChIKey: FIYNGFNKRBALSQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 477.44, ALogP 3.51, HBA 7, HBD 1, PSA 107.79, QED 0.66
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)nc1C(F)(F)F
InChIKey: HCUDBABJGIRGNP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 481.86, ALogP 4.16, HBA 6, HBD 1, PSA 98.56, QED 0.66
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc(C)c3)CC2)nc1C(F)(F)F
InChIKey: KWEGADIBCIXHAT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 461.44, ALogP 3.81, HBA 6, HBD 1, PSA 98.56, QED 0.7
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc(C#N)c3)CC2)nc1C(F)(F)F
InChIKey: ROBUXNXINZJVJR-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 472.43, ALogP 3.37, HBA 7, HBD 1, PSA 122.35, QED 0.68
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3cccc(OC)c3)CC2)nc1C(F)(F)F
InChIKey: SMZLUTVVEPDWRP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 477.44, ALogP 3.51, HBA 7, HBD 1, PSA 107.79, QED 0.66
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc1C(F)(F)F
InChIKey: IJMCFIRGRAKECE-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 481.86, ALogP 4.16, HBA 6, HBD 1, PSA 98.56, QED 0.66
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(C)cc3)CC2)nc1C(F)(F)F
InChIKey: FWHFFMZOLDHQHX-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 461.44, ALogP 3.81, HBA 6, HBD 1, PSA 98.56, QED 0.7
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)nc1C(F)(F)F
InChIKey: GWJFQKGIFZNIPW-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 472.43, ALogP 3.37, HBA 7, HBD 1, PSA 122.35, QED 0.68
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(F)c(F)c3)CC2)nc1C(F)(F)F
InChIKey: GLVXGUYIQJCBLK-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 483.4, ALogP 3.78, HBA 6, HBD 1, PSA 98.56, QED 0.53
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)nc1C(F)(F)F
InChIKey: HPBYHCOPEWTOSZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 516.31, ALogP 4.81, HBA 6, HBD 1, PSA 98.56, QED 0.59
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc4ccccc4c3)CC2)nc1C(F)(F)F
InChIKey: YLHXUNCMWADQFJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 497.48, ALogP 4.66, HBA 6, HBD 1, PSA 98.56, QED 0.53
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCCc3ccccc3)CC2)nc1C(F)(F)F
InChIKey: PUSMWKUXCAYCJO-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 475.47, ALogP 3.22, HBA 6, HBD 1, PSA 98.56, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)c(Cl)c1
InChIKey: QRUMBMRKNGCWGY-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 423.3, ALogP 3.92, HBA 5, HBD 1, PSA 74.77, QED 0.76
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3C)CC2)c(Cl)c1
InChIKey: LXWCTCKZHLLLOZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 402.88, ALogP 3.57, HBA 5, HBD 1, PSA 74.77, QED 0.79
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3C(C)C)CC2)c(Cl)c1
InChIKey: FPAWWWDKCIXGJL-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430.94, ALogP 4.39, HBA 5, HBD 1, PSA 74.77, QED 0.71
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3OC)CC2)c(Cl)c1
InChIKey: XBMCBLWILIVBDL-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.88, ALogP 3.27, HBA 6, HBD 1, PSA 84, QED 0.75
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)c(Cl)c1
InChIKey: YWLSHLKQEGXXPH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 423.3, ALogP 3.92, HBA 5, HBD 1, PSA 74.77, QED 0.76
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3cccc(C)c3)CC2)c(Cl)c1
InChIKey: BJORQEIIUZIBIY-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 402.88, ALogP 3.57, HBA 5, HBD 1, PSA 74.77, QED 0.79
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3cccc(OC)c3)CC2)c(Cl)c1
InChIKey: NFDVMNUBJRUTDI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 418.88, ALogP 3.27, HBA 6, HBD 1, PSA 84, QED 0.75
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)c(Cl)c1
InChIKey: BWKZOUXQRHLVNL-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 423.3, ALogP 3.92, HBA 5, HBD 1, PSA 74.77, QED 0.76
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(C)cc3)CC2)c(Cl)c1
InChIKey: KBFVIGACRYUKGX-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 402.88, ALogP 3.57, HBA 5, HBD 1, PSA 74.77, QED 0.79
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)c(Cl)c1
InChIKey: QGARBUWBSXGPRD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 430.94, ALogP 4.39, HBA 5, HBD 1, PSA 74.77, QED 0.71
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(F)c(F)c3)CC2)c(Cl)c1
InChIKey: ZOURFRFTYUIJKM-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 424.84, ALogP 3.54, HBA 5, HBD 1, PSA 74.77, QED 0.76
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)c(Cl)c1
InChIKey: CZIONCXTNNBFFQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 457.75, ALogP 4.57, HBA 5, HBD 1, PSA 74.77, QED 0.68
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3cccc4ccccc34)CC2)c(Cl)c1
InChIKey: AYLATHCHTKLRSS-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 438.92, ALogP 4.42, HBA 5, HBD 1, PSA 74.77, QED 0.61
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc4ccccc4c3)CC2)c(Cl)c1
InChIKey: OJRJJUBSQBZLSO-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 438.92, ALogP 4.42, HBA 5, HBD 1, PSA 74.77, QED 0.61
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NCCc3ccccc3)CC2)c(Cl)c1
InChIKey: SOVNFAORIRODGJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 416.91, ALogP 2.99, HBA 5, HBD 1, PSA 74.77, QED 0.73
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccccc3)CC2)nc1C(F)(F)F
InChIKey: UBNMIXBWDQYWMR-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 461.44, ALogP 3.18, HBA 6, HBD 1, PSA 98.56, QED 0.69
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccccc3Cl)CC2)nc1C(F)(F)F
InChIKey: SLUYNMKLMRPFDB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 495.89, ALogP 3.83, HBA 6, HBD 1, PSA 98.56, QED 0.63
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccccc3C)CC2)nc1C(F)(F)F
InChIKey: FGMQIXGZHKFMRQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 475.47, ALogP 3.49, HBA 6, HBD 1, PSA 98.56, QED 0.67
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3cccc(F)c3)CC2)nc1C(F)(F)F
InChIKey: HZBIQLIMXIFPNM-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 479.43, ALogP 3.32, HBA 6, HBD 1, PSA 98.56, QED 0.52
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3cccc(C)c3)CC2)nc1C(F)(F)F
InChIKey: DCLAPFVMMCKANN-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 475.47, ALogP 3.49, HBA 6, HBD 1, PSA 98.56, QED 0.67
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccc(F)cc3)CC2)nc1C(F)(F)F
InChIKey: UGONGPDPHLWEAP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 479.43, ALogP 3.32, HBA 6, HBD 1, PSA 98.56, QED 0.52
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccc(C)cc3)CC2)nc1C(F)(F)F
InChIKey: OVNDMZQQJFKDBG-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 475.47, ALogP 3.49, HBA 6, HBD 1, PSA 98.56, QED 0.67
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccc(OC)cc3)CC2)nc1C(F)(F)F
InChIKey: MRCQHCKRPMELNP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 491.47, ALogP 3.19, HBA 7, HBD 1, PSA 107.79, QED 0.62
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccc(Cl)c(Cl)c3)CC2)nc1C(F)(F)F
InChIKey: GHZQLKHLJRPKLD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 530.33, ALogP 4.49, HBA 6, HBD 1, PSA 98.56, QED 0.57
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)N[C@@H](C)c3ccccc3)CC2)nc1C(F)(F)F
InChIKey: TVGSEEUMRNEMHM-HNNXBMFYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 475.47, ALogP 3.74, HBA 6, HBD 1, PSA 98.56, QED 0.66
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3nc(C(F)(F)F)c(C(=O)OCC)cc3C#N)CC2)c1
InChIKey: DZRAGWJZUQPVBB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 529.56, ALogP 4.95, HBA 6, HBD 1, PSA 98.56, QED 0.53
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccccc3)CC2)c(Cl)c1
InChIKey: UHJQCDCBQBOJMA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 402.88, ALogP 2.94, HBA 5, HBD 1, PSA 74.77, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccccc3C)CC2)c(Cl)c1
InChIKey: RGACSACBQCDHTQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 416.91, ALogP 3.25, HBA 5, HBD 1, PSA 74.77, QED 0.76
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NCc3cccc(F)c3)CC2)c(Cl)c1
InChIKey: ZMKXSPFDISWCGF-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 420.87, ALogP 3.08, HBA 5, HBD 1, PSA 74.77, QED 0.75
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NCc3cccc(C)c3)CC2)c(Cl)c1
InChIKey: COBXVHUGMILGEG-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 416.91, ALogP 3.25, HBA 5, HBD 1, PSA 74.77, QED 0.76
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(F)cc3)CC2)c(Cl)c1
InChIKey: HFLUKFOHYPUOIO-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.87, ALogP 3.08, HBA 5, HBD 1, PSA 74.77, QED 0.75
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(C)cc3)CC2)c(Cl)c1
InChIKey: AEQOMJOKGSDYGH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 416.91, ALogP 3.25, HBA 5, HBD 1, PSA 74.77, QED 0.76
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(OC)cc3)CC2)c(Cl)c1
InChIKey: GDYHDIJHDLUDTO-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 432.91, ALogP 2.95, HBA 6, HBD 1, PSA 84, QED 0.71
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(Cl)c(Cl)c3)CC2)c(Cl)c1
InChIKey: WJWSVTLNFPXFSK-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 471.77, ALogP 4.25, HBA 5, HBD 1, PSA 74.77, QED 0.66
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)N[C@@H](C)c3ccccc3)CC2)c(Cl)c1
InChIKey: HHRABAQSTYTJIW-HNNXBMFYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 416.91, ALogP 3.5, HBA 5, HBD 1, PSA 74.77, QED 0.75
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3ncc(C(=O)OCC)cc3Cl)CC2)c1
InChIKey: ZVHLDDLUXJXUBT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 471, ALogP 4.71, HBA 5, HBD 1, PSA 74.77, QED 0.62
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)N[C@@H]3C[C@H]3c3ccccc3)CC2)nc1C(F)(F)F
InChIKey: BFBMMUGOJSXXME-PKOBYXMFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 487.48, ALogP 3.54, HBA 6, HBD 1, PSA 98.56, QED 0.65
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3cccs3)CC2)c(Cl)c1
InChIKey: FZGDIJFXZWIPLO-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 394.88, ALogP 3.33, HBA 6, HBD 1, PSA 74.77, QED 0.8
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NCCc3cccs3)CC2)c(Cl)c1
InChIKey: XUQNUGXXFSUGFH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 422.94, ALogP 3.05, HBA 6, HBD 1, PSA 74.77, QED 0.72
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NC3CCCCO3)CC2)c(Cl)c1
InChIKey: PGYCLJFMRWMKRB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 396.88, ALogP 2.27, HBA 6, HBD 1, PSA 84, QED 0.79
Compound (SMILES): CNC(=O)O[C@@H](CC(C)C)c1nc([C@H]2OC(=O)C/C=C/C(C)=C/[C@@H](O)[C@@H](C)/C=C(C)\C=C(C)/C=C/[C@@H](O)[C@H](C)[C@H](OC)/C(C)=C/C=C/[C@@H]2C)cs1
InChIKey: WRJITTKUXGEQBF-KJKBHKFMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase assessed as reduction in pNA release using chromogenic MeO-Suc-Ala-Ala-Pro-Val-pNA substrate measured over 10 mins by spectrophotometry
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 725.01, ALogP 8.67, HBA 9, HBD 3, PSA 127.21, QED 0.25
Compound (SMILES): O=c1[nH]/c(=N\OCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](F)[C@H]2O)[C@@H](O)[C@H]1O
InChIKey: VNAVHLYUKQZQDG-PUTNOJKFSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 833.39, ALogP -1.91, HBA 20, HBD 10, PSA 374.34, QED 0.07
Compound (SMILES): CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](F)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: URJOBJGVBHZRMG-YIPCRTQPSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 757.29, ALogP -3.48, HBA 20, HBD 10, PSA 374.34, QED 0.07
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](F)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: NVBJHOWMMXNNQT-JZMIEXBBSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 728.25, ALogP -3.58, HBA 19, HBD 10, PSA 369.82, QED 0.09
Compound (SMILES): Cc1cc(F)ccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(C(=O)C3CCC3)CC2)CC1
InChIKey: VKMTZVHITCDFFV-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 523.67, ALogP 3.12, HBA 5, HBD 1, PSA 98.23, QED 0.3
Compound (SMILES): Cc1ccccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(C(=O)C3CCC3)CC2)CC1
InChIKey: YGTSAUDEZYDSGM-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 505.68, ALogP 2.98, HBA 5, HBD 1, PSA 98.23, QED 0.32
Compound (SMILES): Cc1cc(CCC2CCN(S(=O)(=O)CC3(N(O)C=O)CCOCC3)CC2)c(C)cn1
InChIKey: FUEVUWZQRYWTIH-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 439.58, ALogP 2.07, HBA 6, HBD 1, PSA 100.04, QED 0.38
Compound (SMILES): Cc1cc(F)ccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: NYSZVCQWENKRKM-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 442.55, ALogP 2.51, HBA 5, HBD 1, PSA 87.15, QED 0.38
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: ISHINUUQDKDNHQ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 429.54, ALogP 1.66, HBA 7, HBD 1, PSA 113.18, QED 0.38
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(C(=O)N3CCC3)CC2)CC1
InChIKey: DDRRRYMVRWYNKI-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 511.65, ALogP 1.77, HBA 7, HBD 1, PSA 127.5, QED 0.32
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(S(C)(=O)=O)CC2)CC1
InChIKey: OGDMRINQXHOSNB-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 506.65, ALogP 0.91, HBA 8, HBD 1, PSA 141.33, QED 0.3
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCC2)CC1
InChIKey: XRFARLVFDBABAU-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 399.51, ALogP 2.04, HBA 6, HBD 1, PSA 103.95, QED 0.41
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCCCCC2)CC1
InChIKey: DTSDNCVLJXFMRH-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 441.59, ALogP 3.21, HBA 6, HBD 1, PSA 103.95, QED 0.29
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(C(=O)C3CCC3)CC2)CC1
InChIKey: IIJIMCYNCLMHHL-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 510.66, ALogP 2.27, HBA 7, HBD 1, PSA 124.26, QED 0.31
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCC(F)(F)CC2)CC1
InChIKey: OUTUIYKUSHWASL-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 463.55, ALogP 3.06, HBA 6, HBD 1, PSA 103.95, QED 0.36
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCS(=O)(=O)CC2)CC1
InChIKey: IWRJDNKXMJBFEA-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 477.61, ALogP 1.06, HBA 8, HBD 1, PSA 138.09, QED 0.33
Compound (SMILES): CC(=O)N1CCC(CS(=O)(=O)N2CCC(CCc3c(C)noc3C)CC2)(N(O)C=O)CC1
InChIKey: JHWOJEJVRYYQFM-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 470.59, ALogP 1.49, HBA 7, HBD 1, PSA 124.26, QED 0.35
Compound (SMILES): Cc1ncccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: CCTJPVSDIZDFJW-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 425.55, ALogP 1.76, HBA 6, HBD 1, PSA 100.04, QED 0.39
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOC(C)(C)C2)CC1
InChIKey: PSAIRTKPKUWNNP-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 457.59, ALogP 2.44, HBA 7, HBD 1, PSA 113.18, QED 0.36
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(C)CC2)CC1
InChIKey: IHEWXNWFNBGUFE-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 442.58, ALogP 1.58, HBA 7, HBD 1, PSA 107.19, QED 0.37
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCCC2)CC1
InChIKey: YIKZSHOVCXXIBY-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 413.54, ALogP 2.43, HBA 6, HBD 1, PSA 103.95, QED 0.4
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCCCC2)CC1
InChIKey: CAFLLFZUWQCIHM-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 427.57, ALogP 2.82, HBA 6, HBD 1, PSA 103.95, QED 0.39
Compound (SMILES): CC(C)(CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N(O)C=O
InChIKey: JKTGELXOMXEKJI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 359.42, ALogP 0.9, HBA 5, HBD 1, PSA 81.16, QED 0.46
Compound (SMILES): O=CN(O)C1(CS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)CCC1
InChIKey: OGLLJVIOQHNPQC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 371.43, ALogP 1.05, HBA 5, HBD 1, PSA 81.16, QED 0.46
Compound (SMILES): CN1CCC(CS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)(N(O)C=O)CC1
InChIKey: HECFJRXDSZZJLW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 414.5, ALogP 0.59, HBA 6, HBD 1, PSA 84.4, QED 0.42
Compound (SMILES): O=CN(O)C1(CS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)CCOCC1
InChIKey: XAXGZPUPBCYAIE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.46, ALogP 0.67, HBA 6, HBD 1, PSA 90.39, QED 0.43
Compound (SMILES): Cc1cc(Cl)ccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: VLNVWKDSFQRXHZ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 459.01, ALogP 3.02, HBA 5, HBD 1, PSA 87.15, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(CCC2CCN(S(=O)(=O)CC3(N(O)C=O)CCOCC3)CC2)c(C2CC2)c1
InChIKey: BZUGNOPIQMYMFU-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 528.69, ALogP 2.34, HBA 7, HBD 1, PSA 121.29, QED 0.28
Compound (SMILES): Cc1cc(S(C)(=O)=O)ccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: VYEJHVQIVKCLHC-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 502.66, ALogP 1.77, HBA 7, HBD 1, PSA 121.29, QED 0.31
Compound (SMILES): Cc1ccncc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: STVUCRKRBAWCPC-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 425.55, ALogP 1.76, HBA 6, HBD 1, PSA 100.04, QED 0.39
Compound (SMILES): O=CN(O)C1(CS(=O)(=O)N2CCC(CCc3ccccc3)CC2)CCOCC1
InChIKey: AWLKOGZBGNQOBA-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 410.54, ALogP 2.06, HBA 5, HBD 1, PSA 87.15, QED 0.4
Compound (SMILES): Cc1ccccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: DVWZDEQXQWWQOU-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 424.56, ALogP 2.37, HBA 5, HBD 1, PSA 87.15, QED 0.39
Compound (SMILES): Cc1cccnc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: IBSGSCYXBWXQDW-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 425.55, ALogP 1.76, HBA 6, HBD 1, PSA 100.04, QED 0.39
Compound (SMILES): Cc1cc(C)c(CCC2CCN(S(=O)(=O)CC3(N(O)C=O)CCOCC3)CC2)cn1
InChIKey: OFQBKLDPHHFEPJ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 439.58, ALogP 2.07, HBA 6, HBD 1, PSA 100.04, QED 0.38
Compound (SMILES): Cc1nsc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: BTKROMQYNIJXLC-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 445.61, ALogP 2.13, HBA 7, HBD 1, PSA 100.04, QED 0.37
Compound (SMILES): Cc1cnc(C)c(CCC2CCN(S(=O)(=O)CC3(N(O)C=O)CCOCC3)CC2)c1
InChIKey: QVHFARCMIMVLSZ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 439.58, ALogP 2.07, HBA 6, HBD 1, PSA 100.04, QED 0.38
Compound (SMILES): CC(CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N(O)C=O
InChIKey: MESQXIKYNYUZRV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 345.4, ALogP 0.51, HBA 5, HBD 1, PSA 81.16, QED 0.46
Compound (SMILES): Cc1cc(Cl)ccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(C(=O)C3CCC3)CC2)CC1
InChIKey: SIXCEPSXNLUZTE-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 540.13, ALogP 3.63, HBA 5, HBD 1, PSA 98.23, QED 0.29
Compound (SMILES): O=CN(O)C1(CS(=O)(=O)N2CCC(CCc3ccc(F)cc3C(F)(F)F)CC2)CCN(C(=O)C2CCC2)CC1
InChIKey: DNZQEIOYACTIFD-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 577.64, ALogP 3.83, HBA 5, HBD 1, PSA 98.23, QED 0.21
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(C(=O)C3CCC3)CC2)CC1
InChIKey: DWKKNTWUNOATQS-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 573.68, ALogP 4, HBA 5, HBD 1, PSA 98.23, QED 0.27
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1
InChIKey: BMQGIPHCTZAMMW-YHTXFFTCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 532.73, ALogP 6.78, HBA 4, HBD 0, PSA 41.37, QED 0.27
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)C(C)(C)C)CC1
InChIKey: SBQOMISLKZTLHT-KUMHGWDASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 512.74, ALogP 6.51, HBA 4, HBD 0, PSA 41.37, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O
InChIKey: HGWCKYGOWQEYSJ-JBWZRHCTSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Binding affinity to Escherichia coli type-1 signal peptidase lepB using decanoyl-LSSPAYNO2A-ADKabzPD and decanyol-LTPTAYNO2A-ASKKabzDD as substrate by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 881.08, ALogP 3.82, HBA 10, HBD 8, PSA 255.01, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC1=O
InChIKey: HXMLMPCZYRIEHK-SSOJLPHTSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human GST-tagged-Pin1 PPIase activity using Suc-AEPF-pNA as substrate by Michaelis-Menten equation
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1109.3
Compound (SMILES): Cc1nc(C#Cc2cc(C#N)cc([N+](=O)[O-])c2)cs1
InChIKey: NYDDBVSTHZVPKD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxy-PEPY from rat mGluR5 expressed in human HEK-293 cells by liquid scintillation counting
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 269.29, ALogP 2.63, HBA 5, HBD 0, PSA 79.82, QED 0.45
Compound (SMILES): Cc1nc(C#Cc2cc(Br)cc([N+](=O)[O-])c2)cs1
InChIKey: FUUDUVOCUPHSTE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxy-PEPY from rat mGluR5 expressed in human HEK-293 cells by liquid scintillation counting
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 323.17, ALogP 3.52, HBA 4, HBD 0, PSA 56.03, QED 0.46
Compound (SMILES): CCCc1ccc(Nc2cc(C)nc3ncnn23)cc1
InChIKey: XZPWQPYNIDDTCW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 267.34, ALogP 3.13, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): CCCCc1ccc(Nc2cc(C)nc3ncnn23)cc1
InChIKey: XBUGSUNTIMRTQQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 281.36, ALogP 3.52, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CCCCCc1ccc(Nc2cc(C)nc3ncnn23)cc1
InChIKey: SOHJZEQBBSVUPI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 295.39, ALogP 3.91, HBA 5, HBD 1, PSA 55.11, QED 0.7
Compound (SMILES): Cc1cc(Nc2ccc(C(C)(C)C)cc2)n2ncnc2n1
InChIKey: YJGFOPGAFBGHRI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 281.36, ALogP 3.47, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1cc(Nc2ccc(C3CC3)cc2)n2ncnc2n1
InChIKey: ULMDNFKDOZCXSM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 265.32, ALogP 3.05, HBA 5, HBD 1, PSA 55.11, QED 0.79