lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: QCDYVPJGOGJLNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 335.39, ALogP 0.75, HBA 5, HBD 2, PSA 111.26, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)Nc2ccc(Cl)cc2)ccc1=O
InChIKey: XCXDQRTXFPUSSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 93.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 341.78, ALogP 0.79, HBA 5, HBD 2, PSA 111.26, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)ccc1=O
InChIKey: LRXCGFYOSHVODE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 60.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 386.77, ALogP 0.7, HBA 7, HBD 2, PSA 154.4, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)Nc2cccc([N+](=O)[O-])c2)ccc1=O
InChIKey: XBSWVSBTGPVAJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 352.33, ALogP 0.04, HBA 7, HBD 2, PSA 154.4, QED 0.57
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(CCBr)cc4CC[C@H]3[C@@H]1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O
InChIKey: LSFSILMVQQMGRP-OPRSCSRJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by fluorescence assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 496.49, ALogP 5.41, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CCCN(CC[C@]1(O)CC[C@H](NC(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: SBGUFZDXDXYRRU-MOMDTQCHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]R(+)-7-OH-DPAT from Sprague-Dawley rat dopamine D3 receptor after 90 mins
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 506.72, ALogP 4.94, HBA 6, HBD 3, PSA 91.48, QED 0.4
Compound (SMILES): CCCN(CC[C@H]1C[C@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
InChIKey: IHQPPKAEMPWTTE-TZYHBYERSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]R(+)-7-OH-DPAT from Sprague-Dawley rat dopamine D3 receptor after 90 mins
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 462.66, ALogP 5.05, HBA 5, HBD 2, PSA 71.25, QED 0.49
Compound (SMILES): CCCN(CC[C@H]1C[C@@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
InChIKey: IHQPPKAEMPWTTE-NMNUPHIUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]R(+)-7-OH-DPAT from Sprague-Dawley rat dopamine D3 receptor after 90 mins
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 462.66, ALogP 5.05, HBA 5, HBD 2, PSA 71.25, QED 0.49
Compound (SMILES): CCCN(CC[C@]1(O)C[C@@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QXYZJXCNTMMWEO-BCQCSXDESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]R(+)-7-OH-DPAT from Sprague-Dawley rat dopamine D3 receptor after 90 mins
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 478.66, ALogP 4.16, HBA 6, HBD 3, PSA 91.48, QED 0.45
Compound (SMILES): CCCN(CC[C@]1(O)C[C@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QXYZJXCNTMMWEO-BERHBOFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]YM-09151-2 from human cloned dopamine D2 receptor expressed in CHOp cells after 60 mins by scintillation counter
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 478.66, ALogP 4.16, HBA 6, HBD 3, PSA 91.48, QED 0.45
Compound (SMILES): CCCN(CC[C@]1(O)CC[C@@H](NC(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: SBGUFZDXDXYRRU-NDIVSWGXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]R(+)-7-OH-DPAT from Sprague-Dawley rat dopamine D3 receptor after 90 mins
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 506.72, ALogP 4.94, HBA 6, HBD 3, PSA 91.48, QED 0.4
Compound (SMILES): CCN1CCC(c2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1
InChIKey: FVXFEJBGHYVGML-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to CSF1R expressed in HEK-293 cells after 1 hr
Measurement: Kd = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 490.61, ALogP 5.46, HBA 6, HBD 3, PSA 112.39, QED 0.42
Compound (SMILES): CCN1CCC(Cc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1
InChIKey: NCPGPVUTWKUPPM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to CSF1R expressed in HEK-293 cells after 1 hr
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 504.64, ALogP 5.54, HBA 6, HBD 3, PSA 112.39, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1
InChIKey: YBJQFWOWWBZCJS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to CSF1R expressed in HEK-293 cells after 1 hr
Measurement: Kd = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 491.6, ALogP 4.01, HBA 7, HBD 3, PSA 115.63, QED 0.48
Compound (SMILES): Cc1ccnc(C(=O)Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c1
InChIKey: PEJCGJUJBCLDFV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to CSF1R expressed in HEK-293 cells after 1 hr
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.45, ALogP 4.57, HBA 5, HBD 3, PSA 109.15, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)nc1
InChIKey: QKFZNOQWHCBRSM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to CSF1R expressed in HEK-293 cells after 1 hr
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 393.45, ALogP 4.57, HBA 5, HBD 3, PSA 109.15, QED 0.6
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cc(OC4CCNCC4)ccn3)cc2)no1
InChIKey: PSABAQPTDYJLPZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to CSF1R expressed in HEK-293 cells after 1 hr
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 478.55, ALogP 4.39, HBA 7, HBD 4, PSA 130.41, QED 0.41
Compound (SMILES): CCN1CCC(Oc2ccnc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)c2)CC1
InChIKey: BAEPKCSJXVFDDR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to CSF1R expressed in HEK-293 cells after 1 hr
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 506.61, ALogP 5.13, HBA 7, HBD 3, PSA 121.62, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccc(OC4CCNCC4)cn3)cc2)no1
InChIKey: LIFJGDQDPHYFQJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to CSF1R expressed in HEK-293 cells after 1 hr
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 478.55, ALogP 4.39, HBA 7, HBD 4, PSA 130.41, QED 0.41
Compound (SMILES): CCN1CCC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1
InChIKey: GVFQHBBRWBJGNU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 506.61, ALogP 5.13, HBA 7, HBD 3, PSA 121.62, QED 0.41
Compound (SMILES): CC(C)N1CCC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1
InChIKey: FGOGRVVUAJAJDC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to CSF1R expressed in HEK-293 cells after 1 hr
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 520.63, ALogP 5.52, HBA 7, HBD 3, PSA 121.62, QED 0.38
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccc(OC4CCN(CC(F)(F)F)CC4)cn3)cc2)no1
InChIKey: DVPCNIKFABUUTG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to CSF1R expressed in HEK-293 cells after 1 hr
Measurement: Kd = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 560.58, ALogP 5.67, HBA 7, HBD 3, PSA 121.62, QED 0.34
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccc(OC4CCN(C(C)(C)C)CC4)cn3)cc2)no1
InChIKey: ULCJFJXVIGNWMX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to CSF1R expressed in HEK-293 cells after 1 hr
Measurement: Kd = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 534.66, ALogP 5.91, HBA 7, HBD 3, PSA 121.62, QED 0.36
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccc(OC4CCN(C5CC5)CC4)cn3)cc2)no1
InChIKey: BHXZFEQWQQPISU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to CSF1R expressed in HEK-293 cells after 1 hr
Measurement: Kd = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 518.62, ALogP 5.27, HBA 7, HBD 3, PSA 121.62, QED 0.39
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(C)n2)CC1
InChIKey: CLPJEHNKARSBTP-QHCPKHFHSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of coagulation factor 13a
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 477.61, ALogP 2.24, HBA 5, HBD 2, PSA 94.64, QED 0.38
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCOCC1
InChIKey: HGLGZIJXALQEFZ-SFHVURJKSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TG2 using AL5 as substrate by colorimetric assay
Measurement: Ki = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 403.48, ALogP 1.61, HBA 5, HBD 2, PSA 96.97, QED 0.46
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(c2ccccc2)CC1
InChIKey: KIXPGDKIFBCUEN-VWLOTQADSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of transglutaminase 3
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 477.61, ALogP 4.16, HBA 4, HBD 2, PSA 87.74, QED 0.38
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccccc2Cl)CC1
InChIKey: KYVYJVRZPFRADU-QHCPKHFHSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of coagulation factor 13a
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 513.04, ALogP 3.76, HBA 5, HBD 2, PSA 90.98, QED 0.35
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C
InChIKey: OWDSSINHZRXMBO-SFHVURJKSA-N
Target: Protein-glutamine gamma-glutamyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95932
Assay: Inhibition of transglutaminase 6
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 447.53, ALogP 2.21, HBA 6, HBD 3, PSA 122.83, QED 0.26
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIKey: TXGDHOVGNMTCSP-AWEZNQCLSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TG2 using AL5 as substrate by colorimetric assay
Measurement: Ki = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 334.37, ALogP 1.84, HBA 4, HBD 3, PSA 104.73, QED 0.45
Compound (SMILES): CN1C(=O)/C(=C/c2c[nH]c3ccccc23)C(=O)NC1=S
InChIKey: JAEFLVKCBWNJSP-UXBLZVDNSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 using ZK(suc)A substrate after 1 hr by homogeneous fluorescence assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 285.33, ALogP 1.42, HBA 3, HBD 2, PSA 65.2, QED 0.47
Compound (SMILES): CCN1C(=O)/C(=C/c2c[nH]c3ccccc23)C(=O)NC1=S
InChIKey: IJQSAWQFPLEJDM-YRNVUSSQSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 using ZK(suc)A substrate after 1 hr by homogeneous fluorescence assay
Measurement: IC50 = 55900 nM (pChEMBL 4.25)
Descriptors: MW 299.36, ALogP 1.81, HBA 3, HBD 2, PSA 65.2, QED 0.5
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cn(Cc2ccccc2)c2ccccc12
InChIKey: ZLQJDJQLZWACEF-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 using ZK(suc)A substrate after 1 hr by homogeneous fluorescence assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 361.43, ALogP 2.6, HBA 4, HBD 2, PSA 63.13, QED 0.43
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)NC1=S
InChIKey: HRVBHCYNMJPPFC-LFIBNONCSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 using ZK(suc)A substrate after 1 hr by homogeneous fluorescence assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 352.42, ALogP 2.52, HBA 4, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)NC1=S
InChIKey: HZAXPAVWXGQQOJ-SFQUDFHCSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 366.44, ALogP 2.91, HBA 4, HBD 1, PSA 58.64, QED 0.5
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)NC1=S
InChIKey: OOVHJLRKNMLIQQ-QGOAFFKASA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 378.45, ALogP 3.08, HBA 4, HBD 1, PSA 58.64, QED 0.36
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccc(Br)cc2)cc1
InChIKey: IZPKBOCWCKUXSY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 417.28, ALogP 2.94, HBA 4, HBD 2, PSA 67.43, QED 0.46
Compound (SMILES): COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1ccccc1Cl
InChIKey: BVNLODZNYSUPTH-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 using ZK(suc)A substrate after 1 hr by homogeneous fluorescence assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 402.86, ALogP 2.84, HBA 5, HBD 2, PSA 76.66, QED 0.46
Compound (SMILES): CC(C)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1
InChIKey: WXIWIRRZLBKBAI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 274.35, ALogP 1.72, HBA 3, HBD 2, PSA 58.2, QED 0.49
Compound (SMILES): COc1ccc2c(C=C3C(=O)NC(=S)NC3=O)cccc2c1
InChIKey: HNBLDVOULRZFLV-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 using ZK(suc)A substrate after 1 hr by homogeneous fluorescence assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.35, ALogP 1.76, HBA 4, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2cccc(Cl)c2Cl)o1
InChIKey: MWERUFOPKZUFNX-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 using ZK(suc)A substrate after 1 hr by homogeneous fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 367.21, ALogP 3.17, HBA 4, HBD 2, PSA 71.34, QED 0.49
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)NC1=S
InChIKey: NASLGRREAVKNNT-FMIVXFBMSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of sirtuin 1 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.28, ALogP 4.07, HBA 4, HBD 1, PSA 62.55, QED 0.36
Compound (SMILES): Clc1cncc(OCc2cc(OC[C@@H]3CCN3)no2)c1
InChIKey: WDBLHIYRGWVIPR-JTQLQIEISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]pentazocine from sigma 1 receptor in rat brain membrane after 2.5 hrs by microbeta scintillation counting analysis
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 295.73, ALogP 2.04, HBA 6, HBD 1, PSA 69.41, QED 0.88
Compound (SMILES): c1ccc(OCc2cc(OC[C@@H]3CCCN3)no2)cc1
InChIKey: JUWUZLUBIRHYMM-LBPRGKRZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]pentazocine from sigma 1 receptor in rat brain membrane after 2.5 hrs by microbeta scintillation counting analysis
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 274.32, ALogP 2.38, HBA 5, HBD 1, PSA 56.52, QED 0.88
Compound (SMILES): COc1cnc(-c2cnc3ccccc3c2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: CIUATZJWGJGLPW-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of CK1-gamma2 in human RKO cell assessed as inhibition of Wnt3a-induced Wnt signaling treated 1 hr prior to Wnt3a ligand addition measured after 18 to 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 371.4, ALogP 2.98, HBA 5, HBD 2, PSA 92.79, QED 0.58
Compound (SMILES): COc1cnc(/C=C/c2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: PVVJMBBQASQRAX-QPJJXVBHSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 11 uM ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 364.38, ALogP 3.08, HBA 4, HBD 2, PSA 79.9, QED 0.75
Compound (SMILES): COc1cnc(CCc2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: PRPGMEHVPYNUSF-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 11 uM ATP
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 366.4, ALogP 2.69, HBA 4, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): COc1cnc(NCc2ccccc2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: VUVUREKZWANTPW-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 11 uM ATP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 349.39, ALogP 2.38, HBA 5, HBD 3, PSA 91.93, QED 0.66
Compound (SMILES): COc1cnc(Nc2ccccc2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: KEEOFKPCOCGLAA-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 11 uM ATP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 335.37, ALogP 2.51, HBA 5, HBD 3, PSA 91.93, QED 0.68
Compound (SMILES): COc1cnc(OCc2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: AECVPUDXLSQNOL-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 11 uM ATP
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 368.37, ALogP 2.48, HBA 5, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): COc1cnc(Oc2ccccc2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: RSGFGKYUTXQOFV-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 11 uM ATP
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 336.35, ALogP 2.56, HBA 5, HBD 2, PSA 89.13, QED 0.76
Compound (SMILES): COc1cnc(COc2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: VGNSQEJXQARLLC-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 11 uM ATP
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 368.37, ALogP 2.48, HBA 5, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): COc1cnc(CCc2ccc(F)cc2)cc1-c1cc2c([nH]1)CCNC2=O
InChIKey: KNGBZHZRBXFQLV-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of human CK1-gamma2 in HEK293 cells assessed as inhibition of doxcycline-induced LRP6 phosphorylation after 2 hrs by electrochemiluminescence analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 365.41, ALogP 3.3, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): COc1cnc(COc2ccc(F)cc2)cc1-c1cc2c([nH]1)CCNC2=O
InChIKey: KPGMXAQTPURKMK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 367.38, ALogP 3.09, HBA 4, HBD 2, PSA 76.24, QED 0.73
Compound (SMILES): COc1cnc(COc2ccc(F)cc2F)cc1-c1cc2c([nH]1)CCNC2=O
InChIKey: BIDPCEXNMCKHCG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.37, ALogP 3.23, HBA 4, HBD 2, PSA 76.24, QED 0.71
Compound (SMILES): COc1cnc(COc2ccc(F)c(F)c2)cc1-c1cc2c([nH]1)CCNC2=O
InChIKey: GMIKNOQZLHKCFH-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of human CK1-gamma2 in HEK293 cells assessed as inhibition of doxcycline-induced LRP6 phosphorylation after 2 hrs by electrochemiluminescence analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.37, ALogP 3.23, HBA 4, HBD 2, PSA 76.24, QED 0.71
Compound (SMILES): COc1cnc(COc2ccc(F)cc2C)cc1-c1cc2c([nH]1)CCNC2=O
InChIKey: WYOFSHLAFWJJAZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 381.41, ALogP 3.4, HBA 4, HBD 2, PSA 76.24, QED 0.71
Compound (SMILES): COc1cnc(COc2cc(F)c(F)cc2C)cc1-c1cc2c([nH]1)CCNC2=O
InChIKey: FVNNTRZFDXTUGO-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of human CK1-gamma2 in HEK293 cells assessed as inhibition of doxcycline-induced LRP6 phosphorylation after 2 hrs by electrochemiluminescence analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 399.4, ALogP 3.54, HBA 4, HBD 2, PSA 76.24, QED 0.69
Compound (SMILES): Cc1nc2ccccc2n1[C@@H]1C[C@H]2COC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1
InChIKey: PIYDNEWDZZFKKO-QYOOZWMWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 472.63, ALogP 4.8, HBA 5, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): Cc1nc2ccccc2n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1
InChIKey: XZCJCPMLMYYDQU-QYOOZWMWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of MIP-1beta from human CCR5 expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 456.63, ALogP 5.56, HBA 4, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): Cn1c2cnc1OCC/C=C\CCCCOc1ccccc1-2
InChIKey: AGLKQNJMUAORON-HYXAFXHYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at dopamine D1 receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 298.39, ALogP 3.97, HBA 4, HBD 0, PSA 36.28, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C1=O
InChIKey: XWHHHOXGPJZCNQ-GUFCLIDSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at ghrelin receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 538.69, ALogP 1.68, HBA 6, HBD 4, PSA 120, QED 0.46
Compound (SMILES): N#CCNc1nc(Nc2ccccc2)ncc1Br
InChIKey: PVGISXUMPLSTOM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 304.15, ALogP 2.92, HBA 5, HBD 2, PSA 73.63, QED 0.85
Compound (SMILES): CCCCCCCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O
InChIKey: MWKXYRJSVHPPLM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human active MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 330.43, ALogP 3.33, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): CCCCCCCCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O
InChIKey: UBHBDSABSVVUTP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human active MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 344.45, ALogP 3.72, HBA 3, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): O=C1NC(=O)C(CCCCCCCC(F)(F)F)(Cc2ccccc2)C(=O)N1
InChIKey: FUYXUEFCWRUMHG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human active MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 384.4, ALogP 3.87, HBA 3, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): CCCCCCCCC1(Cc2ccc(OC)cc2)C(=O)NC(=O)NC1=O
InChIKey: BGJNPKHDPBUJSP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human active MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 360.45, ALogP 3.34, HBA 4, HBD 2, PSA 84.5, QED 0.49
Compound (SMILES): CCCCCCCCCC1(Cc2ccc(OC)cc2)C(=O)NC(=O)NC1=O
InChIKey: YXQWYGVDVQBPGA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human active MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 374.48, ALogP 3.73, HBA 4, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): COc1ccc(CC2(CCCCCCCC(C)C)C(=O)NC(=O)NC2=O)cc1
InChIKey: JSEADFAWCUECMR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human active MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 388.51, ALogP 3.98, HBA 4, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): COc1ccc(CC2(CCCCCCCC(F)(F)F)C(=O)NC(=O)NC2=O)cc1
InChIKey: GISWZMJMNJMSEO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human active MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 414.42, ALogP 3.88, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): [18F]C1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: DGVKMLVLUHANCZ-GJQNQZCXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat brain histamine H3 receptor after 1 hr by gamma counting
Measurement: Kd = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 334.48, ALogP 3.88, HBA 3, HBD 0, PSA 15.71, QED 0.7
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(C(=O)NCC(c3ccccc3)c3ccccc3)c2)c(Cl)c1
InChIKey: LXIBPBIVTHEEQG-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity to TRalpha1
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 536.41, ALogP 6.68, HBA 4, HBD 3, PSA 95.86, QED 0.22
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CC[C@H](O)[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QOOXCQFWUYVSGU-RPBOFIJWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of radioligand [3H]osanetant at human NK3 H316F mutant expressed in HEK293 cells
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 613.57, ALogP 6.11, HBA 5, HBD 2, PSA 76.9, QED 0.33
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CCN(S(C)(=O)=O)[C@@H](C)C2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KIWPQCODGUAEAZ-IBGZPJMESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of radioligand [3H]osanetant at human NK3 H316F mutant expressed in HEK293 cells
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 674.68, ALogP 6.64, HBA 5, HBD 0, PSA 73.82, QED 0.27
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CCC[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YUERFHADRHAZBK-QFIPXVFZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]osanetant from wild type human NK3 receptor expressed in HEK293 cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 597.58, ALogP 7.14, HBA 4, HBD 1, PSA 56.67, QED 0.31
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CC[C@H](O)C2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HCGIROBRNBTDFG-NRFANRHFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]osanetant from wild type human NK3 receptor expressed in HEK293 cells
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 583.55, ALogP 6.75, HBA 4, HBD 1, PSA 56.67, QED 0.34
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CCN(S(C)(=O)=O)C[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LIDGXLMPYMRQQO-QHCPKHFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]osanetant from wild type human NK3 receptor expressed in HEK293 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 690.68, ALogP 5.62, HBA 6, HBD 1, PSA 94.05, QED 0.32
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CCN(S(C)(=O)=O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LWENKLDZCHEYBQ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]osanetant from wild type human NK3 receptor expressed in HEK293 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 660.66, ALogP 6.26, HBA 5, HBD 0, PSA 73.82, QED 0.29
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CCC3(CC2)OCCS3(=O)=O)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DGDAEJXIYKFTSC-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]osanetant from wild type human NK3 receptor expressed in HEK293 cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 687.68, ALogP 6.92, HBA 6, HBD 0, PSA 79.81, QED 0.27
Compound (SMILES): N=C(Nc1ccc2c(c1)CCN2C1CCNCC1)c1cccs1
InChIKey: BLZNLOLTHDUEOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of 5HT1B receptor
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 326.47, ALogP 3.3, HBA 4, HBD 3, PSA 51.15, QED 0.6
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cn(C)nc5C5CC5)nc34)CC2)no1
InChIKey: URZPCWPXUTVDHJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 452.95, ALogP 3.51, HBA 8, HBD 1, PSA 91.9, QED 0.49
Compound (SMILES): Cc1cc(CN2CCN(c3c(Br)cnc4[nH]c(-c5ccc(N6CCOCC6)cc5)nc34)CC2)no1
InChIKey: QMNYBHANABNQLH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by cell-based electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 538.45, ALogP 3.84, HBA 8, HBD 1, PSA 86.55, QED 0.41
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cccc(N6CCN(C)CC6)c5)nc34)CC2)no1
InChIKey: ROFVRNNNZDBODT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3
Measurement: Kd = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 507.04, ALogP 3.65, HBA 8, HBD 1, PSA 80.56, QED 0.44
Compound (SMILES): CCS(=O)(=O)Nc1cc(F)c(-c2ccc(C#N)n2C)c(F)c1
InChIKey: YSIQBSLZQKNAIY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor by cellular reporter gene assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 325.34, ALogP 2.6, HBA 4, HBD 1, PSA 74.89, QED 0.94
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@@H](C)CN(C)C)n2)ncc1-c1cnn(C)c1
InChIKey: CYGOQLUBSPEPOI-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 407.48, ALogP 2.26, HBA 10, HBD 2, PSA 116.81, QED 0.58
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)ncc1-c1cnn(C)c1
InChIKey: ZXMJRDCWSMWYNC-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 391.44, ALogP 1.67, HBA 10, HBD 3, PSA 125.6, QED 0.58
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@H]3CCNC3)n2)ncc1-c1cnn(C)c1
InChIKey: ZXMJRDCWSMWYNC-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 391.44, ALogP 1.67, HBA 10, HBD 3, PSA 125.6, QED 0.58
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1
InChIKey: AQNABTLMNVINSV-CQSZACIVSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 405.47, ALogP 2.01, HBA 10, HBD 2, PSA 116.81, QED 0.63
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1
InChIKey: AQNABTLMNVINSV-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 405.47, ALogP 2.01, HBA 10, HBD 2, PSA 116.81, QED 0.63
Compound (SMILES): COc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1-c1cnn(C)c1
InChIKey: IENLGMOXAQMNEH-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.47, ALogP 2.22, HBA 10, HBD 1, PSA 114.01, QED 0.6
Compound (SMILES): COc1cc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)ncc1-c1cnn(C)c1
InChIKey: UEMHXHXGMBIAGT-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 392.42, ALogP 1.64, HBA 10, HBD 2, PSA 122.8, QED 0.64
Compound (SMILES): COc1cc(Nc2cnc(C#N)c(O[C@@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1
InChIKey: DNJDUXGUNICGRU-CQSZACIVSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 406.45, ALogP 1.98, HBA 10, HBD 1, PSA 114.01, QED 0.66
Compound (SMILES): CSc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1-c1cnn(C)c1
InChIKey: YRGAMYFKCGEVSN-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 424.53, ALogP 2.94, HBA 10, HBD 1, PSA 104.78, QED 0.55
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C(=O)OC
InChIKey: YKAGGFFRPFADFJ-LLVKDONJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 385.43, ALogP 1.64, HBA 10, HBD 2, PSA 125.29, QED 0.65
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)ncc1C(=O)OC
InChIKey: RPKFIDRFOABFMW-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 369.39, ALogP 1.06, HBA 10, HBD 3, PSA 134.08, QED 0.63
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1CCC[C@H]1C/C=C/c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: RWMPLRLPTAINLR-OFPQYJPJSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 819.98, ALogP 4.53, HBA 11, HBD 3, PSA 191.56, QED 0.29
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1CCC[C@H]1C/C=C/c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: MWVCOSKHVKYOCV-OLKHSJSESA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 834, ALogP 4.92, HBA 11, HBD 3, PSA 191.56, QED 0.28
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1CCCC[C@H]1C/C=C/c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: DMHDFSSOXNVSGH-GSEJLOGTSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 567 nM (pChEMBL 6.25)
Descriptors: MW 848.03, ALogP 5.31, HBA 11, HBD 3, PSA 191.56, QED 0.26
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1CCC(CCCc3cc4c(cc(OCC)nc4cc3OC)O2)C1)C(=O)NS(=O)(=O)C1CC1
InChIKey: GWHAYGBTKMWEDP-VJSYKJSMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 821.99, ALogP 4.45, HBA 11, HBD 3, PSA 191.56, QED 0.29
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1COC[C@H]1C/C=C/c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: KVJXHBSWSKTCIN-OSLUHPHHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 835.98, ALogP 3.77, HBA 12, HBD 3, PSA 200.79, QED 0.29
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@H]1C[C@H](C/C=C/c3cc4c(cc(OCC)nc4cc3OC)O2)C1)C(=O)NS(=O)(=O)C1CC1
InChIKey: SAFCWFUVDASITC-YHYVXZLGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 805.95, ALogP 4.14, HBA 11, HBD 3, PSA 191.56, QED 0.29
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)C[C@@H]1C[C@@H]1c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: RKXAXJJYZWSYOP-WLYJSVRDSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease D168V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 821.99, ALogP 4.48, HBA 11, HBD 3, PSA 191.56, QED 0.29
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)N(C)[C@@H]1CCC[C@H]1C/C=C/c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: AMHREMDNJWVSKV-RCQYCLOESA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 833.02, ALogP 4.45, HBA 10, HBD 3, PSA 185.57, QED 0.29
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CC[C@@H](C1)OC/C=C/c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: DOPFAJXYFJSQLF-KCUPYEQPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 834.99, ALogP 3.44, HBA 11, HBD 3, PSA 194.8, QED 0.3
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CC[C@H](C1)OC/C=C/c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: DOPFAJXYFJSQLF-OJCNQGKOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 834.99, ALogP 3.44, HBA 11, HBD 3, PSA 194.8, QED 0.3
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CCC[C@@H](C1)OCCCc1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: LWPMFURSCCPHJU-IJEHQDPESA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 851.04, ALogP 3.75, HBA 11, HBD 3, PSA 194.8, QED 0.3
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CCC(CC1)OCCC/C=C/c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: DIXUBOKOVNHCON-VLCUGVTESA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 877.07, ALogP 4.61, HBA 11, HBD 3, PSA 194.8, QED 0.28
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CC(C1)OCCC/C=C/c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: VZVDPMKXCRVDCZ-XOEBWBLLSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 849.02, ALogP 3.83, HBA 11, HBD 3, PSA 194.8, QED 0.29
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1COC[C@H]1CCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: BWVKIFXNVRCJTL-BMOQNZFVSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 805.95, ALogP 3.76, HBA 11, HBD 3, PSA 191.56, QED 0.33
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)N1CC[C@@H](C1)OCCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: HDWIOVGJBLMAHV-GQGOJWALSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease D168V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 804.97, ALogP 3.43, HBA 10, HBD 3, PSA 185.57, QED 0.33