lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: WQGFDNQDRNGXFO-LYZFUYFCSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 336.45, ALogP 5.05, HBA 2, HBD 1, PSA 38.91, QED 0.85
Compound (SMILES): CCOC(=O)NC1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: OATYAVBHSWFIAD-DKBLXCOBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 408.52, ALogP 5.84, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): CS(=O)(=O)NC1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: WORVMFGYOZJSID-DGRVINJVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human platelet rich plasma assessed as inhibition of haTRAP-induced platelet aggregation preincubated for 1 hr followed by haTRAP addition measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 414.55, ALogP 4.65, HBA 3, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): O=C(NC1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1)C1CC1
InChIKey: LJWRPLIFMNTPGE-QOBXWGLISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 404.53, ALogP 5.62, HBA 2, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): CC(=O)N(C)C1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZWSKQBKCEBAKSA-QOBXWGLISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human platelet rich plasma assessed as inhibition of haTRAP-induced platelet aggregation preincubated for 1 hr followed by haTRAP addition measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.52, ALogP 5.57, HBA 2, HBD 0, PSA 33.2, QED 0.68
Compound (SMILES): CC1(O)C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: CQJGCQVQOOMFHY-DGRVINJVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 351.46, ALogP 5.48, HBA 2, HBD 1, PSA 33.12, QED 0.79
Compound (SMILES): CC1(OC(N)=O)C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: BUPBXZWQINIBSW-QKASLZCDSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human platelet rich plasma assessed as inhibition of haTRAP-induced platelet aggregation preincubated for 1 hr followed by haTRAP addition measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 394.49, ALogP 5.58, HBA 3, HBD 1, PSA 65.21, QED 0.74
Compound (SMILES): Fc1cccc(-c2ccc(/C=C/[C@@H]3[C@H]4CCCC[C@H]4CC34OCCO4)nc2)c1
InChIKey: FKPBKMQBQYRGKR-FWOLFZNUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human platelet rich plasma assessed as inhibition of haTRAP-induced platelet aggregation preincubated for 1 hr followed by haTRAP addition measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 379.48, ALogP 5.47, HBA 3, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1nccc(NC2CCCCC2)n1
InChIKey: YUMNAPKUBQCSKT-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full-length Mps1 kinase (unknown origin)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 460.6, ALogP 3.06, HBA 8, HBD 2, PSA 99.69, QED 0.65
Compound (SMILES): COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1nccc(N(C)C2CCCCC2)n1
InChIKey: HSHVUDNHQNVYBX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full-length Mps1 kinase (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 474.63, ALogP 3.08, HBA 8, HBD 1, PSA 90.9, QED 0.65
Compound (SMILES): COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc(C)c(NC2CCCCC2)n1
InChIKey: SXXQEQGWPMFNMQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full-length Mps1 kinase (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 474.63, ALogP 3.36, HBA 8, HBD 2, PSA 99.69, QED 0.63
Compound (SMILES): COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc(C)c(N(C)C2CCCCC2)n1
InChIKey: WIENDTUBQXNUQF-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full-length Mps1 kinase (unknown origin)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 488.66, ALogP 3.39, HBA 8, HBD 1, PSA 90.9, QED 0.63
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc2ccn(C3CCCCC3)c2n1
InChIKey: TUJLVYFVYXEUDO-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full-length Mps1 kinase (unknown origin)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 407.52, ALogP 4.53, HBA 7, HBD 1, PSA 64.44, QED 0.67
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1Nc1ncc2ccn(C3CCCCC3)c2n1
InChIKey: CVJSDHYWXPUABU-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full-length Mps1 kinase (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 391.52, ALogP 4.83, HBA 6, HBD 1, PSA 55.21, QED 0.69
Compound (SMILES): COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2ccn(C3CCCCC3)c2n1
InChIKey: JQXGHRCVPGFJEZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full-length Mps1 kinase (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 484.63, ALogP 3.77, HBA 8, HBD 1, PSA 92.59, QED 0.57
Compound (SMILES): COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2ccn(-c3ccccc3)c2n1
InChIKey: ONCMRMRIJRYJLO-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full-length Mps1 kinase (unknown origin)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 478.58, ALogP 3.25, HBA 8, HBD 1, PSA 92.59, QED 0.45
Compound (SMILES): COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2ccn(-c3ccccn3)c2n1
InChIKey: IROPWRJFCIASLT-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full-length Mps1 kinase (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 479.57, ALogP 2.65, HBA 9, HBD 1, PSA 105.48, QED 0.45
Compound (SMILES): COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2ccn(-c3cccnc3)c2n1
InChIKey: AALWEEHEAWGIII-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full-length Mps1 kinase (unknown origin)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 479.57, ALogP 2.65, HBA 9, HBD 1, PSA 105.48, QED 0.45
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc2ccc(-c3ccccc3)cc2n1
InChIKey: NJYJBVKHXQGCRT-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full-length Mps1 kinase (unknown origin)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 412.49, ALogP 4.89, HBA 6, HBD 1, PSA 59.51, QED 0.5
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc2ccc(NC3CCCCC3)cc2n1
InChIKey: VFMXMGKEEDQGBB-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full-length Mps1 kinase (unknown origin)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 433.56, ALogP 4.96, HBA 7, HBD 2, PSA 71.54, QED 0.57
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc2cccc(-c3ccccc3)c2n1
InChIKey: PZYCXABMMWBLJO-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full-length Mps1 kinase (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 412.49, ALogP 4.89, HBA 6, HBD 1, PSA 59.51, QED 0.5
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc2cccc(NC3CCCCC3)c2n1
InChIKey: AAMVRRQCSVQBEQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full-length Mps1 kinase (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 433.56, ALogP 4.96, HBA 7, HBD 2, PSA 71.54, QED 0.57
Compound (SMILES): COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2cccc(-c3ccccc3)c2n1
InChIKey: NFLDWKYDSOOEFG-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full-length Mps1 kinase (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 489.6, ALogP 4.13, HBA 7, HBD 1, PSA 87.66, QED 0.44
Compound (SMILES): COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2cccc(-c3cccnc3)c2n1
InChIKey: WUSSLXWBDUXXHJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full-length Mps1 kinase (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 490.59, ALogP 3.53, HBA 8, HBD 1, PSA 100.55, QED 0.44
Compound (SMILES): COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2cccc(NC3CCCCC3)c2n1
InChIKey: YUJMXGXTHYJMGB-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full-length Mps1 kinase (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 510.66, ALogP 4.21, HBA 8, HBD 2, PSA 99.69, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)O)SCCS3)cc1
InChIKey: YIVUZDIRWOBHSX-LBPRGKRZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins by spectrophotometry
Measurement: IC50 = 2776 nM (pChEMBL 5.559999942779541)
Descriptors: MW 359.49, ALogP 2.02, HBA 5, HBD 1, PSA 74.68, QED 0.89
Compound (SMILES): O=C(O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)SCCS2
InChIKey: HRYADIHXUSIUPC-NSHDSACASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins by spectrophotometry
Measurement: IC50 = 834.9 nM (pChEMBL 6.079999923706055)
Descriptors: MW 390.46, ALogP 1.62, HBA 7, HBD 1, PSA 117.82, QED 0.61
Compound (SMILES): O=C(O)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)SCCS2
InChIKey: YRSOGVBDTBBBQY-NSHDSACASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins by spectrophotometry
Measurement: IC50 = 28190 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.47, ALogP 1.71, HBA 5, HBD 1, PSA 74.68, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)O)SCCS3)cc1
InChIKey: NOFPFSLLPFXERN-LBPRGKRZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins by spectrophotometry
Measurement: IC50 = 9480 nM (pChEMBL 5.019999980926514)
Descriptors: MW 375.49, ALogP 1.72, HBA 6, HBD 1, PSA 83.91, QED 0.86
Compound (SMILES): COC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc(C)cc1)SCCS2
InChIKey: LFMYVGWTTJIYGD-ZDUSSCGKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins by spectrophotometry
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 373.52, ALogP 2.11, HBA 6, HBD 0, PSA 63.68, QED 0.76
Compound (SMILES): COC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)SCCS2
InChIKey: WTNQTGOWRZYDSO-LBPRGKRZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins by spectrophotometry
Measurement: IC50 = 77930 nM (pChEMBL 4.110000133514404)
Descriptors: MW 404.49, ALogP 1.71, HBA 8, HBD 0, PSA 106.82, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)SCCS2
InChIKey: UCYNPYUXDVYBAB-LBPRGKRZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins by spectrophotometry
Measurement: IC50 = 3093 nM (pChEMBL 5.510000228881836)
Descriptors: MW 359.49, ALogP 1.8, HBA 6, HBD 0, PSA 63.68, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc(OC)cc1)SCCS2
InChIKey: PSDDPRAVOZCMAH-ZDUSSCGKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins by spectrophotometry
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 389.52, ALogP 1.81, HBA 7, HBD 0, PSA 72.91, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)NO)SCCS3)cc1
InChIKey: SHSWUYNKOPITQJ-LBPRGKRZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins by spectrophotometry
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 374.51, ALogP 1.44, HBA 6, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): O=C(NO)[C@@H]1CC2(CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)SCCS2
InChIKey: BGGQTTOJIJRRBX-NSHDSACASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins by spectrophotometry
Measurement: IC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 405.48, ALogP 1.04, HBA 8, HBD 2, PSA 129.85, QED 0.43
Compound (SMILES): O=C(NO)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)SCCS2
InChIKey: HHLZOIRRBIWPTC-NSHDSACASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins by spectrophotometry
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 360.48, ALogP 1.13, HBA 6, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)NO)SCCS3)cc1
InChIKey: DJTDHZMIOZWZFT-LBPRGKRZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins by spectrophotometry
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 390.51, ALogP 1.14, HBA 7, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): NNC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)SCCS2
InChIKey: YNWORMHDVSJLIM-NSHDSACASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins by spectrophotometry
Measurement: IC50 = 20620 nM (pChEMBL 4.690000057220459)
Descriptors: MW 404.5, ALogP 0.52, HBA 8, HBD 2, PSA 135.64, QED 0.32
Compound (SMILES): NNC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)SCCS2
InChIKey: XBSLXUBPHTVZGN-NSHDSACASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins by spectrophotometry
Measurement: IC50 = 6559 nM (pChEMBL 5.179999828338623)
Descriptors: MW 359.5, ALogP 0.62, HBA 6, HBD 2, PSA 92.5, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)NN)SCCS3)cc1
InChIKey: PJGHPVVRPMTJQE-LBPRGKRZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins by spectrophotometry
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 389.52, ALogP 0.62, HBA 7, HBD 2, PSA 101.73, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)NNC(=O)Cc2ccccc2)SCCS3)cc1
InChIKey: ZQEYYXXMEKKBFO-IBGZPJMESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins by spectrophotometry
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 491.66, ALogP 2.32, HBA 6, HBD 2, PSA 95.58, QED 0.62
Compound (SMILES): O=C(Cc1ccccc1)NNC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)SCCS2
InChIKey: PRHFZBDCPUXSTK-SFHVURJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins by spectrophotometry
Measurement: IC50 = 1802 nM (pChEMBL 5.739999771118164)
Descriptors: MW 522.63, ALogP 1.92, HBA 8, HBD 2, PSA 138.72, QED 0.43
Compound (SMILES): O=C(Cc1ccccc1)NNC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)SCCS2
InChIKey: HAKSIJTYQIRFDS-SFHVURJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins by spectrophotometry
Measurement: IC50 = 5438 nM (pChEMBL 5.260000228881836)
Descriptors: MW 477.63, ALogP 2.02, HBA 6, HBD 2, PSA 95.58, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)NNC(=O)Cc2ccccc2)SCCS3)cc1
InChIKey: YZYDDFAJNFXHQH-IBGZPJMESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins by spectrophotometry
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 507.66, ALogP 2.02, HBA 7, HBD 2, PSA 104.81, QED 0.58
Compound (SMILES): CCOC(=O)CNC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc(C)cc1)SCCS2
InChIKey: XAPPLBYKNPAEFC-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins by spectrophotometry
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 444.6, ALogP 1.61, HBA 7, HBD 1, PSA 92.78, QED 0.67
Compound (SMILES): CCOC(=O)CNC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)SCCS2
InChIKey: PYIYKSHMSGEAOE-AWEZNQCLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins by spectrophotometry
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 475.57, ALogP 1.21, HBA 9, HBD 1, PSA 135.92, QED 0.35
Compound (SMILES): CCOC(=O)CNC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)SCCS2
InChIKey: MSAUGAMHNLJIHG-AWEZNQCLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins by spectrophotometry
Measurement: IC50 = 678.1 nM (pChEMBL 6.170000076293945)
Descriptors: MW 430.57, ALogP 1.31, HBA 7, HBD 1, PSA 92.78, QED 0.68
Compound (SMILES): CCOC(=O)CNC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc(OC)cc1)SCCS2
InChIKey: QXPIJDJNYNLQPO-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins by spectrophotometry
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 460.6, ALogP 1.31, HBA 8, HBD 1, PSA 102.01, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CC(NC(=O)c3cccnc3)CC2C(=O)NO)cc1OC
InChIKey: AKOSAZUQCGCWJD-SOFGYWHQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (unknown origin) after 30 mins by spectrophotometry
Measurement: IC50 = 1021 nM (pChEMBL 5.989999771118164)
Descriptors: MW 440.46, ALogP 1.02, HBA 7, HBD 3, PSA 130.09, QED 0.33
Compound (SMILES): Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc4ccccc4nc3Cl)c2cc1F
InChIKey: UZVPIJMLVISXHS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes measured after compound pre-incubation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.88, ALogP 5.39, HBA 4, HBD 2, PSA 87.98, QED 0.35
Compound (SMILES): Nc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1
InChIKey: YIJWSWGNFRVEHD-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of TP receptor (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 362.41, ALogP 3.94, HBA 6, HBD 2, PSA 94.03, QED 0.57
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3c2-c2ccccc2C3)n1
InChIKey: DJWBYDZPZJLPAI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity human EP1 receptor assessed as inhibition of PGE2-induced intracellular Ca2+ release by cell-based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 359.41, ALogP 4.27, HBA 5, HBD 1, PSA 68.01, QED 0.52
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3oc4ccccc4c32)n1
InChIKey: RVZHDDCNBFOJJW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity human EP1 receptor assessed as inhibition of PGE2-induced effect by reporter gene assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 361.38, ALogP 4.59, HBA 6, HBD 1, PSA 81.15, QED 0.51
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3c2-c2ccccc2CC3)n1
InChIKey: SEQWRWUIQBOBID-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity human EP1 receptor assessed as inhibition of PGE2-induced effect by reporter gene assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 373.44, ALogP 4.46, HBA 5, HBD 1, PSA 68.01, QED 0.58
Compound (SMILES): O=C(O)c1csc(-n2nc3c(c2-c2ccccc2)CCc2ccccc2-3)n1
InChIKey: GCXUZXGXEGDUDJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity human EP1 receptor assessed as inhibition of PGE2-induced intracellular Ca2+ release by cell-based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.44, ALogP 4.46, HBA 5, HBD 1, PSA 68.01, QED 0.58
Compound (SMILES): Cc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1cccs1
InChIKey: JBCVIWSBWQLWAJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity human EP1 receptor assessed as inhibition of PGE2-induced effect by reporter gene assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 367.45, ALogP 4.73, HBA 6, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): Cc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccsc1
InChIKey: IOSRFPHZQDPBMH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity human EP1 receptor assessed as inhibition of PGE2-induced effect by reporter gene assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 367.45, ALogP 4.73, HBA 6, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): Cc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1cccc(F)c1
InChIKey: YHRSOKRZNLUVLY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity human EP1 receptor assessed as inhibition of PGE2-induced effect by reporter gene assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 379.42, ALogP 4.81, HBA 5, HBD 1, PSA 68.01, QED 0.55
Compound (SMILES): Cc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccc(F)cc1
InChIKey: RGJQFLHKCAQMID-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity human EP1 receptor assessed as inhibition of PGE2-induced effect by reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 379.42, ALogP 4.81, HBA 5, HBD 1, PSA 68.01, QED 0.55
Compound (SMILES): Cc1c(-c2ccccc2)nn(-c2ccc(C(=O)O)s2)c1-c1ccccc1
InChIKey: NSYLJLBUTSTMFP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity human EP1 receptor assessed as inhibition of PGE2-induced effect by reporter gene assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 360.44, ALogP 5.27, HBA 4, HBD 1, PSA 55.12, QED 0.54
Compound (SMILES): Cc1sc(-n2nc(-c3ccccc3)c(C)c2-c2ccccc2)nc1C(=O)O
InChIKey: SEQNTTOUGDMQOG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity human EP1 receptor assessed as inhibition of PGE2-induced effect by reporter gene assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 375.45, ALogP 4.98, HBA 5, HBD 1, PSA 68.01, QED 0.55
Compound (SMILES): Cc1c(-c2ccccc2)nn(-c2nc(/C=C/C(=O)O)cs2)c1-c1ccccc1
InChIKey: AADUQEJYBCZCAP-OUKQBFOZSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity human EP1 receptor assessed as inhibition of PGE2-induced effect by reporter gene assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.46, ALogP 5.07, HBA 5, HBD 1, PSA 68.01, QED 0.49
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c(C(F)(F)F)c2-c2ccccc2)n1
InChIKey: ZCBFSYOZVSEIJA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity human EP1 receptor assessed as inhibition of PGE2-induced effect by reporter gene assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 415.4, ALogP 5.38, HBA 5, HBD 1, PSA 68.01, QED 0.49
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c(F)c2-c2ccccc2)n1
InChIKey: KXZZSEBZBQVAID-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity human EP1 receptor assessed as inhibition of PGE2-induced effect by reporter gene assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 365.39, ALogP 4.5, HBA 5, HBD 1, PSA 68.01, QED 0.58
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c(Cl)c2-c2ccccc2)n1
InChIKey: AHDUYVFZHGOLRU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity human EP1 receptor assessed as inhibition of PGE2-induced effect by reporter gene assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 381.84, ALogP 5.01, HBA 5, HBD 1, PSA 68.01, QED 0.54
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c(Br)c2-c2ccccc2)n1
InChIKey: FVFTZHBEOKHLHA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity human EP1 receptor assessed as inhibition of PGE2-induced effect by reporter gene assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 426.3, ALogP 5.12, HBA 5, HBD 1, PSA 68.01, QED 0.49
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c(I)c2-c2ccccc2)n1
InChIKey: GTJJLJIKGSUJFX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity human EP1 receptor assessed as inhibition of PGE2-induced effect by reporter gene assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 473.3, ALogP 4.97, HBA 5, HBD 1, PSA 68.01, QED 0.43
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c(O)c2-c2ccccc2)n1
InChIKey: RMIFJFCVPBUPGD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity human EP1 receptor assessed as inhibition of PGE2-induced effect by reporter gene assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 363.4, ALogP 4.07, HBA 6, HBD 2, PSA 88.24, QED 0.57
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(=O)C(C)C)c(NC(=N)N)cc1OCC(=O)O
InChIKey: PZUJSAIXZMXSEZ-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Shandong/LY/08(H9N2)) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 83200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 407.47, ALogP 2.42, HBA 5, HBD 6, PSA 166.63, QED 0.26
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(=O)NCc2ccccc2)ccc1OCC(=O)O
InChIKey: QQRBCGYRJUDQFS-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus A/duck/China/QJ/01(H5N1) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 55600 nM (pChEMBL 4.25)
Descriptors: MW 413.47, ALogP 3.85, HBA 4, HBD 4, PSA 116.76, QED 0.47
Compound (SMILES): C#CCNC(=O)Nc1ccc(OCC(=O)O)c(NC(=O)C(CC)CC)c1
InChIKey: JGAGFTCUXMKPJO-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Shandong/LY/08(H9N2)) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 89800 nM (pChEMBL 4.050000190734863)
Descriptors: MW 361.4, ALogP 2.28, HBA 4, HBD 4, PSA 116.76, QED 0.5
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(=O)N[C@H](CC)CO)ccc1OCC(=O)O
InChIKey: SUMBSTVUQFRMQT-CYBMUJFWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Shandong/LY/08(H9N2)) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.46, ALogP 2.42, HBA 5, HBD 5, PSA 136.99, QED 0.39
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(C)=O)c(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1OCC(=O)O
InChIKey: SKLFGZAIMPWXRS-VQHVLOKHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Non competitive inhibition of Influenza A virus (A/Chicken/Shandong/LY/08(H9N2)) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 499.52, ALogP 3.55, HBA 7, HBD 6, PSA 174.29, QED 0.2
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(=O)C(C)C)c(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1OCC(=O)O
InChIKey: SEBZVPKVYLNJSM-CSKARUKUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus A/duck/China/QJ/01(H5N1) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 527.57, ALogP 4.18, HBA 7, HBD 6, PSA 174.29, QED 0.18
Compound (SMILES): CCC(CC)CN(C(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(OCC(=O)O)c(NC(=O)C(CC)CC)c1
InChIKey: QXZUYNNNNLGYSR-GXDHUFHOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus A/duck/China/QJ/01(H5N1) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 526.63, ALogP 5.42, HBA 6, HBD 4, PSA 136.4, QED 0.19
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4nccs4)cc3oc2=O)c1F
InChIKey: OBWSQVNHYDMKLU-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf (unknown origin) assessed as phosphorylation of MEK1 after 45 mins by TR-FRET assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 475.52, ALogP 3.96, HBA 7, HBD 2, PSA 110.53, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1C
InChIKey: ITFLUPZBSHAGMZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) assessed as phosphorylation of Erk2 preincubated for 30 mins followed by FAM-Erktide addition measured after 60 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 466.52, ALogP 3.46, HBA 7, HBD 2, PSA 123.42, QED 0.4
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(I)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: FQSFKTOHSSLEAN-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf (unknown origin) assessed as phosphorylation of MEK1 after 45 mins by TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 571.39, ALogP 3.23, HBA 6, HBD 2, PSA 117.95, QED 0.35
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(C)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: RCDMARDJTWRNQN-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf (unknown origin) assessed as phosphorylation of MEK1 after 45 mins by TR-FRET assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 459.52, ALogP 2.94, HBA 6, HBD 2, PSA 117.95, QED 0.55
Compound (SMILES): C#Cc1cc2c(C)c(Cc3cccc(NS(=O)(=O)NC)c3)c(=O)oc2cc1OC(=O)N(C)C
InChIKey: SFRCUSQWFSCQQN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) assessed as phosphorylation of Erk2 preincubated for 30 mins followed by FAM-Erktide addition measured after 60 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 469.52, ALogP 2.61, HBA 6, HBD 2, PSA 117.95, QED 0.42
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(C#N)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: PENNERFNXWMJDP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) assessed as phosphorylation of Erk2 preincubated for 30 mins followed by FAM-Erktide addition measured after 60 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 470.51, ALogP 2.5, HBA 7, HBD 2, PSA 141.74, QED 0.53
Compound (SMILES): Cc1c(Cc2cccc(NS(N)(=O)=O)c2)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIKey: RDHJQMGXZQRIBK-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf (unknown origin) assessed as phosphorylation of MEK1 after 45 mins by TR-FRET assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 431.47, ALogP 2.37, HBA 6, HBD 2, PSA 131.94, QED 0.6
Compound (SMILES): Cc1c(Cc2cc(NS(N)(=O)=O)ccc2F)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIKey: REJHULCFUPQXSV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) assessed as phosphorylation of Erk2 preincubated for 30 mins followed by FAM-Erktide addition measured after 60 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 449.46, ALogP 2.51, HBA 6, HBD 2, PSA 131.94, QED 0.58
Compound (SMILES): Cc1c(Cc2ccc(F)c(NS(N)(=O)=O)c2)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIKey: TUPTVEGTTLLDFT-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf (unknown origin) assessed as phosphorylation of MEK1 after 45 mins by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 449.46, ALogP 2.51, HBA 6, HBD 2, PSA 131.94, QED 0.58
Compound (SMILES): Cc1c(Cc2cccc(NS(N)(=O)=O)c2F)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIKey: WECQTIGBRIQMEY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) assessed as phosphorylation of Erk2 preincubated for 30 mins followed by FAM-Erktide addition measured after 60 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 449.46, ALogP 2.51, HBA 6, HBD 2, PSA 131.94, QED 0.58
Compound (SMILES): Cc1c(Cc2cccc(NS(N)(=O)=O)c2)c(=O)oc2cc(OC(=O)N(C)C)c(F)cc12
InChIKey: YHLSUBLOJXHKMY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf (unknown origin) assessed as phosphorylation of MEK1 after 45 mins by TR-FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 449.46, ALogP 2.51, HBA 6, HBD 2, PSA 131.94, QED 0.58
Compound (SMILES): Cc1c(Cc2cccc(NS(N)(=O)=O)c2)c(=O)oc2c(F)c(OC(=O)N(C)C)ccc12
InChIKey: ULERIKQXJLZMMV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) assessed as phosphorylation of Erk2 preincubated for 30 mins followed by FAM-Erktide addition measured after 60 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 449.46, ALogP 2.51, HBA 6, HBD 2, PSA 131.94, QED 0.58
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(CF)c(Cc3cccc(NS(N)(=O)=O)c3)c(=O)oc2c1
InChIKey: FXXREISGAMJGMI-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf (unknown origin) assessed as phosphorylation of MEK1 after 45 mins by TR-FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 449.46, ALogP 2.53, HBA 6, HBD 2, PSA 131.94, QED 0.56
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: XYPITQNKWLZVKI-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf (unknown origin) assessed as phosphorylation of MEK1 after 45 mins by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 445.5, ALogP 2.63, HBA 6, HBD 2, PSA 117.95, QED 0.56
Compound (SMILES): CNS(=O)(=O)Nc1ccc(F)c(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: ASVQDZPAQOXEJI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) assessed as phosphorylation of Erk2 preincubated for 30 mins followed by FAM-Erktide addition measured after 60 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 463.49, ALogP 2.77, HBA 6, HBD 2, PSA 117.95, QED 0.54
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1F
InChIKey: YNVNIRFMFCJWSQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) assessed as phosphorylation of Erk2 preincubated for 30 mins followed by FAM-Erktide addition measured after 60 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 463.49, ALogP 2.77, HBA 6, HBD 2, PSA 117.95, QED 0.54
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(F)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: OSMXIWIVFANEIY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) assessed as phosphorylation of Erk2 preincubated for 30 mins followed by FAM-Erktide addition measured after 60 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 463.49, ALogP 2.77, HBA 6, HBD 2, PSA 117.95, QED 0.54
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(CF)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: BVZSCIBPDJIGSJ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf (unknown origin) assessed as phosphorylation of MEK1 after 45 mins by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 463.49, ALogP 2.79, HBA 6, HBD 2, PSA 117.95, QED 0.52
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1
InChIKey: COQNCPVGLFUJMF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf (unknown origin) assessed as phosphorylation of MEK1 after 45 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.49, ALogP 3.15, HBA 7, HBD 2, PSA 123.42, QED 0.41
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: XONVFTCAGXZIPY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) assessed as phosphorylation of Erk2 preincubated for 30 mins followed by FAM-Erktide addition measured after 60 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 470.48, ALogP 3.29, HBA 7, HBD 2, PSA 123.42, QED 0.4
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4nccs4)cc3oc2=O)c1
InChIKey: JZFTVHHQZQBGHT-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf (unknown origin) assessed as phosphorylation of MEK1 after 45 mins by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 457.53, ALogP 3.82, HBA 7, HBD 2, PSA 110.53, QED 0.41
Compound (SMILES): CC(C)(C1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2OC(F)(F)F)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: YUAUQYXSYMIINF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 601.59, ALogP 5.11, HBA 6, HBD 0, PSA 97.82, QED 0.43
Compound (SMILES): CC(C)(C1CCN(C(=O)c2cc(F)ccc2S(C)(=O)=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: NLTKWBJFNLWOOZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 535.58, ALogP 4.35, HBA 5, HBD 0, PSA 88.59, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(C#N)cc1C(=O)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: UKVXALXNKRQBET-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 555.6, ALogP 3.44, HBA 6, HBD 0, PSA 115.62, QED 0.54
Compound (SMILES): CS(=O)(=O)c1cc(C#N)ccc1C(=O)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: AVZOEQJHSHEAPW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 555.6, ALogP 3.44, HBA 6, HBD 0, PSA 115.62, QED 0.54
Compound (SMILES): CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: AVADRYZARZLOBJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 598.59, ALogP 4.59, HBA 5, HBD 0, PSA 91.83, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC(N(C3CC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: ROIFYGFLGONWGU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 565.04, ALogP 4.22, HBA 5, HBD 0, PSA 91.83, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC(N(C3CC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(F)c1
InChIKey: LQTYPGGHNGTXPA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 548.58, ALogP 3.71, HBA 5, HBD 0, PSA 91.83, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC(N(C3CC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(Cl)c1
InChIKey: FSJLJXTZRDZGLV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 565.04, ALogP 4.22, HBA 5, HBD 0, PSA 91.83, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC(N(C3CC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(C(F)(F)F)c1
InChIKey: KYCPTKDTPGARDF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 598.59, ALogP 4.59, HBA 5, HBD 0, PSA 91.83, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC(N(C3CC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(OC(F)(F)F)c1
InChIKey: XCYNNWRVYVTSDT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 614.59, ALogP 4.47, HBA 6, HBD 0, PSA 101.06, QED 0.43
Compound (SMILES): NC(=O)c1ccc(C(=O)N2CCC(N(C3CC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(C(F)(F)F)c1
InChIKey: UUINHKWASCQEAR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 563.52, ALogP 4.28, HBA 4, HBD 1, PSA 100.78, QED 0.53
Compound (SMILES): NC(=O)c1ccc(C(=O)N2CCC(N(C3CC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(OC(F)(F)F)c1
InChIKey: UOGFJGVBVCOXLL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.52, ALogP 4.16, HBA 5, HBD 1, PSA 110.01, QED 0.5
Compound (SMILES): CC1(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CCN(C(=O)c2cc(F)ccc2S(C)(=O)=O)CC1
InChIKey: OKWLVSKWGOOBQP-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2-mediated calcium influx in HEK cells by FLIPR assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 562.61, ALogP 4.1, HBA 5, HBD 0, PSA 91.83, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(F)cc1C(=O)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIKey: QLDINCOHLBIUPI-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2-mediated calcium influx in HEK cells by FLIPR assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 534.55, ALogP 3.32, HBA 5, HBD 0, PSA 91.83, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(F)cc1C(=O)N1CC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIKey: SHDLAVPSELPXCM-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2-mediated calcium influx in HEK cells by FLIPR assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 520.53, ALogP 2.93, HBA 5, HBD 0, PSA 91.83, QED 0.43