lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NS(=O)(=O)c3ccccc3)nc(-c3ccccc3)n2)CC1
InChIKey: ALKDZRHBQQEWFQ-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 624.68, ALogP 2.21, HBA 9, HBD 3, PSA 188.2, QED 0.29
Compound (SMILES): CCCCc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)n1
InChIKey: HIZOTAWTPMIDDW-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 525.61, ALogP 2.75, HBA 7, HBD 2, PSA 142.03, QED 0.46
Compound (SMILES): CCCNc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)n1
InChIKey: JPJBWQOIHNMJMS-IBGZPJMESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 526.59, ALogP 2.23, HBA 8, HBD 3, PSA 154.06, QED 0.4
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NC(C)C)nc(-c3ccccc3)n2)CC1
InChIKey: WVTQYXIBYUPPRG-IBGZPJMESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 526.59, ALogP 2.23, HBA 8, HBD 3, PSA 154.06, QED 0.42
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(Nc3ccccc3)nc(-c3ccccc3)n2)CC1
InChIKey: ZBAYFWMDLXADHX-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 560.61, ALogP 3.15, HBA 8, HBD 3, PSA 154.06, QED 0.34
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCc3ccccc3)nc(-c3ccccc3)n2)CC1
InChIKey: YUNYABNGUKQYHF-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 574.64, ALogP 3.02, HBA 8, HBD 3, PSA 154.06, QED 0.31
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCCO)nc(-c3ccccc3)n2)CC1
InChIKey: ZPZVGQUXGBBRKI-SFHVURJKSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 528.57, ALogP 0.81, HBA 9, HBD 4, PSA 174.29, QED 0.33
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCCC(=O)O)nc(-c3ccccc3)n2)CC1
InChIKey: ZWGMPBRULMDHSP-SFHVURJKSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 556.58, ALogP 1.29, HBA 9, HBD 4, PSA 191.36, QED 0.29
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCCN(C)C)nc(-c3ccccc3)n2)CC1
InChIKey: XXZHKLXEQDBOTF-FQEVSTJZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 555.64, ALogP 1.38, HBA 9, HBD 3, PSA 157.3, QED 0.35
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCCN3CCOCC3)nc(-c3ccccc3)n2)CC1
InChIKey: CUBJEBATFWEAEL-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 597.67, ALogP 1.15, HBA 10, HBD 3, PSA 166.53, QED 0.32
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCCCC3)nc(-c3ccccc3)n2)CC1
InChIKey: SEULGCSTJMPECM-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 552.63, ALogP 2.4, HBA 8, HBD 2, PSA 145.27, QED 0.48
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(C)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: IXKWTRVPQNASMZ-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 567.65, ALogP 1.16, HBA 9, HBD 2, PSA 148.51, QED 0.45
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCOCC3)nc(-c3ccccc3)n2)CC1
InChIKey: QYCPAGGTJKCYPL-FQEVSTJZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 554.6, ALogP 1.24, HBA 9, HBD 2, PSA 154.5, QED 0.46
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-n3cc(C)cn3)nc(-c3ccccc3)n2)CC1
InChIKey: ZEOWWHXLEMDDPE-FQEVSTJZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 549.59, ALogP 1.9, HBA 9, HBD 2, PSA 159.85, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NC(=O)C3CCCCC3)nc(-c3ccccc3)n2)CC1
InChIKey: MBHGPQWRQSNOES-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 594.67, ALogP 2.93, HBA 8, HBD 3, PSA 171.13, QED 0.37
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NC(=O)c3ccccc3)nc(-c3ccccc3)n2)CC1
InChIKey: GJPAJAUMHIACEQ-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 588.62, ALogP 2.66, HBA 8, HBD 3, PSA 171.13, QED 0.32
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C3CC3)nc(-c3ccccc3)n2)CC1
InChIKey: WBKBPGYCKHPURA-IBGZPJMESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 509.56, ALogP 2.28, HBA 7, HBD 2, PSA 142.03, QED 0.52
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(C)C)nc(-c3ccccc3)n2)CC1
InChIKey: UPXQLIWUUTYFND-IBGZPJMESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 511.58, ALogP 2.53, HBA 7, HBD 2, PSA 142.03, QED 0.52
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(C)(C)C)nc(-c3ccccc3)n2)CC1
InChIKey: SVTHVVJIJPJGMZ-IBGZPJMESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 525.61, ALogP 2.71, HBA 7, HBD 2, PSA 142.03, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(C)(C)CO)nc(-c3ccccc3)n2)CC1
InChIKey: CQNBXVLWMZFXQR-IBGZPJMESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 541.61, ALogP 1.68, HBA 8, HBD 3, PSA 162.26, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccncc3)nc(-c3ccccc3)n2)CC1
InChIKey: MMZRQXNQOXKXKD-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 546.58, ALogP 2.47, HBA 8, HBD 2, PSA 154.92, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccc[n+]([O-])c3)nc(-c3ccccc3)n2)CC1
InChIKey: NQFICBKXLCLFKB-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 562.58, ALogP 1.71, HBA 8, HBD 2, PSA 168.97, QED 0.29
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccc(OC)cc3)nc(-c3ccccc3)n2)CC1
InChIKey: WEAALMVORVRXSQ-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 575.62, ALogP 3.08, HBA 8, HBD 2, PSA 151.26, QED 0.37
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccsc3)nc(-c3ccccc3)n2)CC1
InChIKey: MZJBTSWSBMERIZ-FQEVSTJZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 551.63, ALogP 3.14, HBA 8, HBD 2, PSA 142.03, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3cn[nH]c3)nc(-c3ccccc3)n2)CC1
InChIKey: JRCPXGKLJXFYJY-IBGZPJMESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 535.56, ALogP 1.8, HBA 8, HBD 3, PSA 170.71, QED 0.37
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CN3CCCCC3)nc(-c3ccccc3)n2)CC1
InChIKey: FNBFXKGKTXQZFN-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 566.66, ALogP 2.39, HBA 8, HBD 2, PSA 145.27, QED 0.44
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CN3CCOCC3)nc(-c3ccccc3)n2)CC1
InChIKey: ZBFVRVHQEDRTSZ-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 568.63, ALogP 1.24, HBA 9, HBD 2, PSA 154.5, QED 0.43
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCCCO)nc(-c3ccccc3)n2)CC1
InChIKey: ZHMDVTWPMNZCHU-IBGZPJMESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 542.59, ALogP 1.2, HBA 9, HBD 4, PSA 174.29, QED 0.29
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N[C@H]3CC[C@H](O)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: BKINGXHTXQMKKK-FKBYEOEOSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 582.66, ALogP 2.12, HBA 9, HBD 4, PSA 174.29, QED 0.32
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NC(C)CO)nc(-c3ccccc3)n2)CC1
InChIKey: IQFLVOVQJYVSHB-NNBQYGFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 542.59, ALogP 1.2, HBA 9, HBD 4, PSA 174.29, QED 0.32
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NC(C)COC)nc(-c3ccccc3)n2)CC1
InChIKey: ACCCHGARBWTJMA-IJHRGXPZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 556.62, ALogP 1.85, HBA 9, HBD 3, PSA 163.29, QED 0.35
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC[C@@H](O)C3)nc(-c3ccccc3)n2)CC1
InChIKey: MESSLZABXZJSOJ-UXHICEINSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 554.6, ALogP 0.98, HBA 9, HBD 3, PSA 165.5, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC[C@H](O)C3)nc(-c3ccccc3)n2)CC1
InChIKey: MESSLZABXZJSOJ-PMACEKPBSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 554.6, ALogP 0.98, HBA 9, HBD 3, PSA 165.5, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCCC(O)C3)nc(-c3ccccc3)n2)CC1
InChIKey: OIGFHAROZONSCK-LBAQZLPGSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 568.63, ALogP 1.37, HBA 9, HBD 3, PSA 165.5, QED 0.4
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1
InChIKey: IUIXGHGKGHGXST-SFTDATJTSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 568.63, ALogP 1.63, HBA 9, HBD 2, PSA 154.5, QED 0.43
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N[C@@H]3CCOC3)nc(-c3ccccc3)n2)CC1
InChIKey: TUFDACIRTOGMHR-UXHICEINSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 554.6, ALogP 1.61, HBA 9, HBD 3, PSA 163.29, QED 0.39
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N)C3)nc(-c3ccccc3)n2)CC1
InChIKey: WCIAJYNRRZMJGR-ANYOKISRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 553.62, ALogP 0.94, HBA 9, HBD 3, PSA 171.29, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCCCC3CN(C)C)nc(-c3ccccc3)n2)CC1
InChIKey: LDIGNNRHWIXPNS-CGAIIQECSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 609.73, ALogP 2.33, HBA 9, HBD 2, PSA 148.51, QED 0.39
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CCCO)nc(-c3ccccc3)n2)CC1
InChIKey: NJGULGLROWXZLI-FQEVSTJZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 527.58, ALogP 1.33, HBA 8, HBD 3, PSA 162.26, QED 0.39
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C3CCC(O)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: YEZSTHHKFGWNPZ-VTLFHKLASA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 567.64, ALogP 2.43, HBA 8, HBD 3, PSA 162.26, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(C)(C)O)nc(-c3ccccc3)n2)CC1
InChIKey: NPBPXVCRWFBKIY-SFHVURJKSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 527.58, ALogP 1.63, HBA 8, HBD 3, PSA 162.26, QED 0.44
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc([C@H]3C[C@@H]3CO)nc(-c3ccccc3)n2)CC1
InChIKey: CLFQIBKGKKHQHZ-AABGKKOBSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 539.59, ALogP 1.5, HBA 8, HBD 3, PSA 162.26, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc([C@H]3C[C@@H]3COC)nc(-c3ccccc3)n2)CC1
InChIKey: OUIWTRAQIYSDCC-HKBOAZHASA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 553.62, ALogP 2.16, HBA 8, HBD 2, PSA 151.26, QED 0.43
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc([C@@H]3C[C@H]3COC)nc(-c3ccccc3)n2)CC1
InChIKey: OUIWTRAQIYSDCC-HBMCJLEFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 553.62, ALogP 2.16, HBA 8, HBD 2, PSA 151.26, QED 0.43
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1
InChIKey: UQSSLAGCQOGIPL-GOTSBHOMSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 596.69, ALogP 2.41, HBA 9, HBD 2, PSA 154.5, QED 0.35
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc([C@H]3C[C@@H]3COC)nc(-c3ccccc3)n2)CC1
InChIKey: JYWHVURROUEYNL-VJBWXMMDSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 581.67, ALogP 2.94, HBA 8, HBD 2, PSA 151.26, QED 0.34
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc([C@H]3C[C@H]3COC)nc(-c3ccccc3)n2)CC1
InChIKey: JYWHVURROUEYNL-VABKMULXSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 581.67, ALogP 2.94, HBA 8, HBD 2, PSA 151.26, QED 0.34
Compound (SMILES): O=C(c1ccccc1)N1CCC2(CC1)Nc1ccccc1-n1cccc12
InChIKey: AZJKAICUBGHREU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 343.43, ALogP 4.03, HBA 3, HBD 1, PSA 37.27, QED 0.72
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2ccccc2-n2cccc23)cc1
InChIKey: KZWWXEPDHKWIIB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 368.44, ALogP 3.91, HBA 4, HBD 1, PSA 61.06, QED 0.71
Compound (SMILES): CN(C)c1cccc(C(=O)N2CCC3(CC2)Nc2ccccc2-n2cccc23)c1
InChIKey: GXDZAKJWAROMED-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 386.5, ALogP 4.1, HBA 4, HBD 1, PSA 40.51, QED 0.72
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCC3(CC2)Nc2ccccc2-n2cccc23)c1
InChIKey: RSOSLJOUUQFJTO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 371.48, ALogP 4.65, HBA 3, HBD 1, PSA 37.27, QED 0.68
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(C#N)cc3)CC1)c1cccn1-2
InChIKey: TZRZFGDEZLWZQT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 398.47, ALogP 3.91, HBA 5, HBD 1, PSA 70.29, QED 0.71
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2cc(OC(F)(F)F)ccc2-n2cccc23)cc1
InChIKey: XURUWTMQUSVZTG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 452.44, ALogP 4.8, HBA 5, HBD 1, PSA 70.29, QED 0.61
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2cc(C(F)(F)F)ccc2-n2cccc23)cc1
InChIKey: IFZNYDPKBDZQOV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 436.44, ALogP 4.92, HBA 4, HBD 1, PSA 61.06, QED 0.59
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2cc(Cl)ccc2-n2cccc23)cc1
InChIKey: GVMZTZRNFWLQBF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 402.89, ALogP 4.56, HBA 4, HBD 1, PSA 61.06, QED 0.65
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2ccc(F)cc2-n2cccc23)cc1
InChIKey: FEXHXWRNUZRBAW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 386.43, ALogP 4.05, HBA 4, HBD 1, PSA 61.06, QED 0.69
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2ccc(Cl)cc2-n2cccc23)cc1
InChIKey: AIEVKOCLFIDVGB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 402.89, ALogP 4.56, HBA 4, HBD 1, PSA 61.06, QED 0.65
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2ccc(Br)cc2-n2cccc23)cc1
InChIKey: OPJWBGURYRRFOL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 447.34, ALogP 4.67, HBA 4, HBD 1, PSA 61.06, QED 0.59
Compound (SMILES): O=C1CCc2cc(/C=C/C(=O)N3CC(Oc4ccccc4)C3)cnc2N1
InChIKey: XLPKMGVYSWAPAJ-RMKNXTFCSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Fluorescence Based Assay: The assay buffer "AB" contained 50 mM ADA (N-(2-acetamido)iminodiacetic acid monosodium salt) pH 6.5, 1 mM dithiothreitol, 0.006% Triton-X100 and 50 mM NaCl. The following components are added in a white polystyrene Costar plate (Ref 3912) up to a final volume of 55.5 uL: 1.5 uL DMSO or inhibitor dissolved in DMSO and 54 uL of a FabI/NADPH/NADP+ mixture in AB. After 60 min of pre-incubation at room temperature, the reaction is started by addition of 5 uL of trans-2-octenoyl N-acetylcysteamine thioester (t-o-NAC) to a final volume of 60.5 uL. This reaction mixture is then composed of 2 nM FabI, 40 uM NADPH (Sigma, N7505), 10 uM NADP+(Sigma, N5755), 100 uM t-O-NAC and compound at defined concentration. Fluorescence intensity of NADPH (lamda=ex=360 nm, lamda=em=520 nm) is measured immediately after t-O-NAC addition (T0), and approximately 50 min later (T50) by a Fluostar Optima (BMG) so as to achieve ~30% of NADPH conversion.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.39, ALogP 2.27, HBA 4, HBD 1, PSA 71.53, QED 0.86
Compound (SMILES): O=C1CCc2cc(/C=C/C(=O)N3CC(OCc4ccccc4)C3)cnc2N1
InChIKey: HNGPQMJMLWSXHM-RMKNXTFCSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 363.42, ALogP 2.41, HBA 4, HBD 1, PSA 71.53, QED 0.83
Compound (SMILES): CC(O)Cn1nc2c(Br)c(Br)c(Br)c(Br)c2n1
InChIKey: ODKLUHOXJRPSCX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2alpha using RRRDDDSDDD peptide substrate by P81 filter-binding assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 492.79, ALogP 3.86, HBA 4, HBD 1, PSA 50.94, QED 0.51
Compound (SMILES): C[C@H](O)Cn1nc2c(Br)c(Br)c(Br)c(Br)c2n1
InChIKey: ODKLUHOXJRPSCX-VKHMYHEASA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2alpha using RRRDDDSDDD peptide substrate by P81 filter-binding assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 492.79, ALogP 3.86, HBA 4, HBD 1, PSA 50.94, QED 0.51
Compound (SMILES): C[C@@H](O)Cn1nc2c(Br)c(Br)c(Br)c(Br)c2n1
InChIKey: ODKLUHOXJRPSCX-GSVOUGTGSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2alpha using RRRDDDSDDD peptide substrate by P81 filter-binding assay
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 492.79, ALogP 3.86, HBA 4, HBD 1, PSA 50.94, QED 0.51
Compound (SMILES): CC(O)CCn1nc2c(Br)c(Br)c(Br)c(Br)c2n1
InChIKey: OZYBDPQRUXDPSL-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2alpha using RRRDDDSDDD peptide substrate by P81 filter-binding assay
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 506.82, ALogP 4.25, HBA 4, HBD 1, PSA 50.94, QED 0.5
Compound (SMILES): C[C@H](O)CCn1nc2c(Br)c(Br)c(Br)c(Br)c2n1
InChIKey: OZYBDPQRUXDPSL-BYPYZUCNSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2alpha using RRRDDDSDDD peptide substrate by P81 filter-binding assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 506.82, ALogP 4.25, HBA 4, HBD 1, PSA 50.94, QED 0.5
Compound (SMILES): C[C@@H](O)CCn1nc2c(Br)c(Br)c(Br)c(Br)c2n1
InChIKey: OZYBDPQRUXDPSL-SCSAIBSYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2alpha using RRRDDDSDDD peptide substrate by P81 filter-binding assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 506.82, ALogP 4.25, HBA 4, HBD 1, PSA 50.94, QED 0.5
Compound (SMILES): CCC(O)Cn1nc2c(Br)c(Br)c(Br)c(Br)c2n1
InChIKey: UXGYAOQRWCZYTA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2alpha using RRRDDDSDDD peptide substrate by P81 filter-binding assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 506.82, ALogP 4.25, HBA 4, HBD 1, PSA 50.94, QED 0.5
Compound (SMILES): CC[C@H](O)Cn1nc2c(Br)c(Br)c(Br)c(Br)c2n1
InChIKey: UXGYAOQRWCZYTA-BYPYZUCNSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2alpha using RRRDDDSDDD peptide substrate by P81 filter-binding assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 506.82, ALogP 4.25, HBA 4, HBD 1, PSA 50.94, QED 0.5
Compound (SMILES): OCC(O)Cn1nc2c(Br)c(Br)c(Br)c(Br)c2n1
InChIKey: MNSPLRSRAPZXJT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2alpha using RRRDDDSDDD peptide substrate by P81 filter-binding assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 508.79, ALogP 2.83, HBA 5, HBD 2, PSA 71.17, QED 0.49
Compound (SMILES): O=C1CCc2cc(/C=C/C(=O)N3CCC3)cnc2N1
InChIKey: KUGSQMJLYWUVGU-GORDUTHDSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Fluorescence Based Assay: Compound inhibitory activity of FabI enzyme is measured in vitro by the IC5 so determination using a fluorescence based assay.The protein FabI from S. aureus is prepared and purified using standard methods for recombinant protein expression after cloning of the gene in a prokaryotic expression vector.The biochemical activity of the FabI enzyme is assessed using the following method.The assay buffer AB contained 50 mM ADA (N-(2-acetamido)iminodiacetic acid monosodium salt) pH 6.5, 1 mM dithiothreitol, 0.006% Triton-X100 and 50 mM NaCl.The following components are added in a white polystyrene Costar plate (Ref 3912) up to a final volume of 55.5 uL: 1.5 uL DMSO or inhibitor dissolved in DMSO and 54 uL of a FabI/NADPH/NADP+ mixture in AB. After 60 min of pre-incubation at room temperature, the reaction is started by addition of 5 uL of trans-2-octenoyl N-acetylcysteamine thioester (t-o-NAC) to a final volume of 60.5 uL.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 257.29, ALogP 1.21, HBA 3, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): O=C1CCc2cc(/C=C/C(=O)N3CC(COc4ccccc4)C3)cnc2N1
InChIKey: UVJLFLCCLXYDAU-RMKNXTFCSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 363.42, ALogP 2.52, HBA 4, HBD 1, PSA 71.53, QED 0.83
Compound (SMILES): O=C1CCc2cc(/C=C/C(=O)N3CC(COc4ccccc4F)C3)cnc2N1
InChIKey: YHNNTXILFVKHDE-VMPITWQZSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 381.41, ALogP 2.66, HBA 4, HBD 1, PSA 71.53, QED 0.81
Compound (SMILES): O=C1CCc2cc(/C=C/C(=O)N3CC(COc4cccc(F)c4)C3)cnc2N1
InChIKey: XMPSGKJNOMBDDG-QPJJXVBHSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 381.41, ALogP 2.66, HBA 4, HBD 1, PSA 71.53, QED 0.81
Compound (SMILES): O=C1CCc2cc(/C=C/C(=O)N3CC(COc4ccc(F)cc4)C3)cnc2N1
InChIKey: YRFQLJDHWLCIFE-UNXLUWIOSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 381.41, ALogP 2.66, HBA 4, HBD 1, PSA 71.53, QED 0.81
Compound (SMILES): Cc1ccccc1OCC1CN(C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)C1
InChIKey: KDPFLGZZXOFMBA-RMKNXTFCSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 377.44, ALogP 2.83, HBA 4, HBD 1, PSA 71.53, QED 0.81
Compound (SMILES): Cc1ccc(OCC2CN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)C2)cc1
InChIKey: TYBGSVIOIISSMW-RUDMXATFSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry
Measurement: IC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 377.44, ALogP 2.83, HBA 4, HBD 1, PSA 71.53, QED 0.81
Compound (SMILES): O=C1CCc2cc(/C=C/C(=O)N3CC(COc4ccc5ccccc5c4)C3)cnc2N1
InChIKey: XYBAETFVONTPLC-BJMVGYQFSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 413.48, ALogP 3.67, HBA 4, HBD 1, PSA 71.53, QED 0.65
Compound (SMILES): O=C1CCc2cc(/C=C/C(=O)N3CC(c4nc5ccccc5s4)C3)cnc2N1
InChIKey: CFMULNDIVXMMNX-VMPITWQZSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 390.47, ALogP 3.22, HBA 5, HBD 1, PSA 75.19, QED 0.7
Compound (SMILES): Cc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)C2)sc2ccccc12
InChIKey: AFINXHDSKJHHKG-RMKNXTFCSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 403.51, ALogP 4.13, HBA 4, HBD 1, PSA 62.3, QED 0.67
Compound (SMILES): Cc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)C2)oc2ccccc12
InChIKey: OTHXOQIDEXDBSX-RMKNXTFCSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 387.44, ALogP 3.66, HBA 4, HBD 1, PSA 75.44, QED 0.7
Compound (SMILES): Cc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)C2)oc2ccc(Cl)cc12
InChIKey: XBFZWNNKAQIXBO-FARCUNLSSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 421.88, ALogP 4.31, HBA 4, HBD 1, PSA 75.44, QED 0.64
Compound (SMILES): Cc1cc(C2CN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)C2)nc2ccccc12
InChIKey: WOJRDDBAKIYLRJ-RMKNXTFCSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 398.47, ALogP 3.46, HBA 4, HBD 1, PSA 75.19, QED 0.69
Compound (SMILES): O=C1CCc2cc(/C=C/C(=O)N3CC(c4ccccn4)C3)cnc2N1
InChIKey: CLCRJHVGALVENL-QPJJXVBHSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 334.38, ALogP 2, HBA 4, HBD 1, PSA 75.19, QED 0.87
Compound (SMILES): O=C1CCc2cc(/C=C/C(=O)N3CC(c4ccccc4)C3)cnc2N1
InChIKey: XWUDCBZHFRCBSR-RMKNXTFCSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 333.39, ALogP 2.61, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)N2CC(c3oc4ccccc4c3C)C2)cn1
InChIKey: GZCVUWFPWZQCHS-CSKARUKUSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 375.43, ALogP 3.73, HBA 4, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): Cc1c(C2CN(C(=O)/C=C/c3ccc(NC(=O)Cn4ccnn4)nc3)C2)oc2ccccc12
InChIKey: JIDDMPJWOMPWAX-VQHVLOKHSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry
Measurement: IC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 442.48, ALogP 3.01, HBA 7, HBD 1, PSA 106.15, QED 0.46
Compound (SMILES): Cc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)CN(CCN3CCOCC3)C(=O)N4)C2)oc2ccccc12
InChIKey: HIJSSOAUKDKOJQ-VOTSOKGWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 501.59, ALogP 3.46, HBA 6, HBD 1, PSA 91.15, QED 0.52
Compound (SMILES): Cc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)CNCC(=O)N4)C2)oc2ccccc12
InChIKey: ZIGUFTMNFXVVTK-VOTSOKGWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 402.45, ALogP 2.82, HBA 5, HBD 2, PSA 87.47, QED 0.66
Compound (SMILES): Cc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)CN(C)CC(=O)N4)C2)oc2ccccc12
InChIKey: MMCXAFBVQRDYJN-BQYQJAHWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 416.48, ALogP 3.16, HBA 5, HBD 1, PSA 78.68, QED 0.66
Compound (SMILES): Cc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)CN(CCN3CCOCC3)CC(=O)N4)C2)oc2ccccc12
InChIKey: UJLBDPRMLTVUFO-VOTSOKGWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 515.61, ALogP 2.86, HBA 7, HBD 1, PSA 91.15, QED 0.51
Compound (SMILES): Cc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)NCCC(=O)N4)C2)oc2ccccc12
InChIKey: JGFSOQHMDLGCAF-VOTSOKGWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 402.45, ALogP 3.53, HBA 5, HBD 2, PSA 87.47, QED 0.65
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3cccc(C)c3)CC1)c1cccn1-2
InChIKey: HNEFBEDRUBCBPJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 387.48, ALogP 4.35, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3cccc(Cl)c3)CC1)c1cccn1-2
InChIKey: YPHWAPBSPXUFOR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 407.9, ALogP 4.7, HBA 4, HBD 1, PSA 46.5, QED 0.67
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3cccc(C#N)c3)CC1)c1cccn1-2
InChIKey: MZAQJHDDZQLINS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 398.47, ALogP 3.91, HBA 5, HBD 1, PSA 70.29, QED 0.71
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)OCc3ccccc3)CC1)c1cccn1-2
InChIKey: MZPRXOBVFQASBN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 403.48, ALogP 4.54, HBA 5, HBD 1, PSA 55.73, QED 0.7
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(Cc3ccccc3)CC1)c1cccn1-2
InChIKey: ODIAQAJCRITKNJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 359.47, ALogP 4.4, HBA 4, HBD 1, PSA 29.43, QED 0.75
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(Cc3ccc(C#N)cc3)CC1)c1cccn1-2
InChIKey: QUVOXAQMOWHLAL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 384.48, ALogP 4.27, HBA 5, HBD 1, PSA 53.22, QED 0.73
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(Cc3cccc(C#N)c3)CC1)c1cccn1-2
InChIKey: JVDZSUFDTNLDRV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 9279 nM (pChEMBL 5.03000020980835)
Descriptors: MW 384.48, ALogP 4.27, HBA 5, HBD 1, PSA 53.22, QED 0.73