lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(Cc2ccc(C(F)(F)F)nc2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: VBTOPTREEDAWSQ-CXAGYDPISA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 446.48, ALogP 3.88, HBA 6, HBD 1, PSA 79.7, QED 0.66
Compound (SMILES): COCCOCCNC(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: PVSGKYWYWGWPIF-WZRJCJTJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of his-tagged human recombinant MDM2 binding to p53-based peptide PMDM6-F by fluorescence polarization assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 566.5, ALogP 4.66, HBA 5, HBD 3, PSA 88.69, QED 0.38
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCNC(=O)CCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Cc2cc(O)ccc21)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)NC1(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O)CC1
InChIKey: XZGDYCGOFMWSIH-AQMVASGMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to his-tagged human recombinant MDM2 by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1702.31
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1)Nc1cccnc1
InChIKey: ZUUDJPWGLNVXOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 498.47, ALogP 3.93, HBA 8, HBD 2, PSA 110.09, QED 0.43
Compound (SMILES): CC(C)n1ncc2c(=O)[nH]c([C@@H]3CN(Cc4ccccc4)C[C@H]3C)nc21
InChIKey: PUGMRQMXTZPAIZ-RHSMWYFYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 351.45, ALogP 2.94, HBA 5, HBD 1, PSA 66.81, QED 0.78
Compound (SMILES): CN1CCN(CCNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1
InChIKey: BXWXGVCDVQYCNW-HVHHDALESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of his-tagged human recombinant MDM2 binding to p53-based peptide PMDM6-F by fluorescence polarization assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 590.57, ALogP 4.25, HBA 5, HBD 3, PSA 76.71, QED 0.47
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CC(F)(F)F)c3n2)cc1)Nc1cccnc1
InChIKey: QYRNAZNHSSTFBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 524.51, ALogP 4.46, HBA 8, HBD 2, PSA 110.09, QED 0.4
Compound (SMILES): Cc1ncc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)cn1
InChIKey: FBJORBQVOXYGJP-FZKQIMNGSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 393.5, ALogP 2.57, HBA 7, HBD 1, PSA 92.59, QED 0.73
Compound (SMILES): CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: FYHKPZFIVNTTHR-ZZWVMVCISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of his-tagged human recombinant MDM2 binding to p53-based peptide PMDM6-F by fluorescence polarization assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 552.47, ALogP 3.74, HBA 5, HBD 5, PSA 110.69, QED 0.36
Compound (SMILES): Cc1cnc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)cn1
InChIKey: GXVMSDLIIROULV-FZKQIMNGSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 393.5, ALogP 2.57, HBA 7, HBD 1, PSA 92.59, QED 0.73
Compound (SMILES): Cc1cc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)n(C)n1
InChIKey: LLIYAZFYRUESNK-FZKQIMNGSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 395.51, ALogP 2.51, HBA 7, HBD 1, PSA 84.63, QED 0.73
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3C4CCC3COC4)c3cnn(CC(F)(F)F)c3n2)cc1)Nc1cccnc1
InChIKey: IBRCKRMEQSGILN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 524.51, ALogP 4.46, HBA 8, HBD 2, PSA 110.09, QED 0.4
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4C[C@H]3CO4)c3cnn(CC(F)(F)F)c3n2)cc1
InChIKey: GBTSKWANNRXPIL-KBPBESRZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 447.42, ALogP 2.78, HBA 7, HBD 2, PSA 97.2, QED 0.64
Compound (SMILES): Cc1cc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)no1
InChIKey: LRZBUWUBWWKUDL-SJKOYZFVSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 382.47, ALogP 2.77, HBA 7, HBD 1, PSA 92.84, QED 0.75
Compound (SMILES): C[C@@H]1CN(Cc2cn3ccccc3n2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: JSAHYUSOARFYAP-DNVCBOLYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 417.52, ALogP 3.12, HBA 7, HBD 1, PSA 84.11, QED 0.55
Compound (SMILES): C[C@H]1CN(Cc2ccc3nccnc3c2)C[C@@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: SNCRCEGCQVMUBS-KXBFYZLASA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 429.53, ALogP 3.41, HBA 7, HBD 1, PSA 92.59, QED 0.53
Compound (SMILES): C[C@@H]1CN(Cc2ccc3nccnc3c2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: SNCRCEGCQVMUBS-DNVCBOLYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 429.53, ALogP 3.41, HBA 7, HBD 1, PSA 92.59, QED 0.53
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3C[C@H]4C[C@@H]3CO4)c3cnn(CC(F)(F)F)c3n2)cc1
InChIKey: GBTSKWANNRXPIL-ZIAGYGMSSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 447.42, ALogP 2.78, HBA 7, HBD 2, PSA 97.2, QED 0.64
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3C[C@@H]4C[C@H]3CO4)c3cnn(CC(F)(F)F)c3n2)cc1)NC1CC1
InChIKey: KPSKKPDRNSLZRB-HOTGVXAUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 473.46, ALogP 3.32, HBA 7, HBD 2, PSA 97.2, QED 0.59
Compound (SMILES): C[C@@H]1CN(Cc2ccccc2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: STXRQVNFUFZKSJ-DNVCBOLYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 377.49, ALogP 3.47, HBA 5, HBD 1, PSA 66.81, QED 0.76
Compound (SMILES): Cc1cccc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)c1
InChIKey: GYKSGQMBFSLYGY-OXQOHEQNSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 391.52, ALogP 3.78, HBA 5, HBD 1, PSA 66.81, QED 0.73
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3C[C@H]4C[C@@H]3CO4)c3cnn(CC(F)(F)F)c3n2)cc1)NC1CC1
InChIKey: KPSKKPDRNSLZRB-HZPDHXFCSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 473.46, ALogP 3.32, HBA 7, HBD 2, PSA 97.2, QED 0.59
Compound (SMILES): CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: NAOQNYFVXDLIDP-NXKDEWIBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of his-tagged human recombinant MDM2 binding to p53-based peptide PMDM6-F by fluorescence polarization assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 534.48, ALogP 3.6, HBA 5, HBD 5, PSA 110.69, QED 0.37
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3C[C@@H]4C[C@H]3CO4)c3cnn(CC(F)(F)F)c3n2)cc1)Nc1cccnc1
InChIKey: RJGLKNSJUHURHU-ROUUACIJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FLAG-tagged human mTOR by DELFIA method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 510.48, ALogP 4.07, HBA 8, HBD 2, PSA 110.09, QED 0.42
Compound (SMILES): C[C@@H]1CN(Cc2ccccn2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: HXOYNKLVHFVKKC-RDTXWAMCSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 378.48, ALogP 2.87, HBA 6, HBD 1, PSA 79.7, QED 0.76
Compound (SMILES): O=C(O)CC(O)CCc1ccc(-c2cc3ccccc3o2)cc1
InChIKey: MWFQVRDQNUNZLC-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 310.35, ALogP 3.87, HBA 3, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): COC(CCc1ccc(-c2ccccc2)cc1)CC(=O)O
InChIKey: KYPWLTXIHUQMGA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1
Measurement: IC50 > 98000 nM (pChEMBL 4.008999824523926)
Descriptors: MW 284.36, ALogP 3.78, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CC(=O)OC(CCc1ccc(-c2ccccc2)cc1)CC(=O)O
InChIKey: KOVACENWBVASDG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1
Measurement: IC50 > 98000 nM (pChEMBL 4.008999824523926)
Descriptors: MW 312.37, ALogP 3.69, HBA 3, HBD 1, PSA 63.6, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)c3ccc(N(C)C)cc3C2=O)CC1
InChIKey: XPOCPUSKJUTHOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 436.56, ALogP 2.96, HBA 6, HBD 0, PSA 56.33, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2C(=O)c3ccc(N(C)C)cc3C2=O)CC1
InChIKey: JEOKAGRDBPAXAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 450.58, ALogP 3.35, HBA 6, HBD 0, PSA 56.33, QED 0.43
Compound (SMILES): CCOc1ccc(Cc2ccc3c(c2)C[C@]2(O3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: HVGWIPGYAZVMDB-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293.ETN cells assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake by scintillation counting
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 402.44, ALogP 0.78, HBA 7, HBD 4, PSA 108.61, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: AQKSXUFYPJNQLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 468.62, ALogP 3.01, HBA 6, HBD 1, PSA 65.12, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)c3cccc4c(N)ccc(c34)C2=O)CC1
InChIKey: HUDZJSDQTAGUIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 458.56, ALogP 3.63, HBA 6, HBD 1, PSA 79.11, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)c3cccc4c(N)ccc(c34)C2=O)CC1
InChIKey: REZPDGXSVZCSCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 430.51, ALogP 2.85, HBA 6, HBD 1, PSA 79.11, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: DSZAAHPUTCQKGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 482.65, ALogP 3.41, HBA 6, HBD 1, PSA 65.12, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: GZQHTWYWDSMEAW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 496.68, ALogP 3.8, HBA 6, HBD 1, PSA 65.12, QED 0.43
Compound (SMILES): O=C(O)CC(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: HDXADAWBGFXTBW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1
Measurement: IC50 > 98000 nM (pChEMBL 4.008999824523926)
Descriptors: MW 268.31, ALogP 3.33, HBA 2, HBD 1, PSA 54.37, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: QHWRIZRQECTZRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 510.7, ALogP 4.19, HBA 6, HBD 1, PSA 65.12, QED 0.39
Compound (SMILES): CCc1ccc(Cc2cc3c(cc2Cl)O[C@@]2(C3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: NFZPVCJATUZNDG-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293.ETN cells assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake by scintillation counting
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 420.89, ALogP 1.6, HBA 6, HBD 4, PSA 99.38, QED 0.6
Compound (SMILES): O=C(O)CSCCc1ccc(-c2ccccc2)cc1
InChIKey: VNCUHIXOCDBZGU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1
Measurement: IC50 > 98000 nM (pChEMBL 4.008999824523926)
Descriptors: MW 272.37, ALogP 3.71, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): O=C(O)C[S+]([O-])CCc1ccc(-c2ccccc2)cc1
InChIKey: JPUWBNMOSGBVRW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1
Measurement: IC50 > 98000 nM (pChEMBL 4.008999824523926)
Descriptors: MW 288.37, ALogP 2.73, HBA 2, HBD 1, PSA 60.36, QED 0.83
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cc1
InChIKey: OJCQHQZIUGPFKL-YIXHJXPBSA-N
Target: HTH-type transcriptional regulator ExsA (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P26993
Assay: Inhibition of Pseudomonas aeruginosa ExsA binding to DNA
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 430.42, ALogP 4.51, HBA 7, HBD 2, PSA 119.52, QED 0.2
Compound (SMILES): O=C(O)CC(O)CCc1ccc(-c2ccccc2)cc1
InChIKey: ILGSIIFHQGOKKV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1
Measurement: IC50 > 98000 nM (pChEMBL 4.008999824523926)
Descriptors: MW 270.33, ALogP 3.12, HBA 2, HBD 2, PSA 57.53, QED 0.85
Compound (SMILES): O=C(O)CS(=O)(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: PPYPHJNYICUMPA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1
Measurement: IC50 > 98000 nM (pChEMBL 4.008999824523926)
Descriptors: MW 304.37, ALogP 2.4, HBA 3, HBD 1, PSA 71.44, QED 0.89
Compound (SMILES): O=C(O)CC(O)CCc1ccc(-c2ccc3c(c2)Cc2ccccc2-3)cc1
InChIKey: WAQGXNYSPYKOPK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1
Measurement: IC50 > 98000 nM (pChEMBL 4.008999824523926)
Descriptors: MW 358.44, ALogP 4.69, HBA 2, HBD 2, PSA 57.53, QED 0.53
Compound (SMILES): N#Cc1cccc(-c2ccc(CCC(O)CC(=O)O)cc2)c1
InChIKey: WILNYVYWCSPWAP-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 295.34, ALogP 2.99, HBA 3, HBD 2, PSA 81.32, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)c3ccc(N(C)C)cc3C2=O)CC1
InChIKey: UHNCWRZVAFFHBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 422.53, ALogP 2.57, HBA 6, HBD 0, PSA 56.33, QED 0.64
Compound (SMILES): N#Cc1ccc(-c2ccc(CCC(O)CC(=O)O)cc2)cc1
InChIKey: YDAZWMGCTBJQEO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1
Measurement: IC50 > 98000 nM (pChEMBL 4.008999824523926)
Descriptors: MW 295.34, ALogP 2.99, HBA 3, HBD 2, PSA 81.32, QED 0.86
Compound (SMILES): O=C(O)CC(O)CCc1ccc(-c2ccc3c(c2)oc2ccccc23)cc1
InChIKey: NNDUJQBMMUXFHC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1
Measurement: IC50 > 98000 nM (pChEMBL 4.008999824523926)
Descriptors: MW 360.41, ALogP 5.02, HBA 3, HBD 2, PSA 70.67, QED 0.51
Compound (SMILES): O=C(O)CC(O)CCc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: OEACPQMNTMJNAD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1
Measurement: IC50 > 98000 nM (pChEMBL 4.008999824523926)
Descriptors: MW 362.43, ALogP 4.91, HBA 3, HBD 2, PSA 66.76, QED 0.6
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O
InChIKey: YQNRVGJCPCNMKT-LFVJCYFKSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.5, ALogP 2.39, HBA 5, HBD 2, PSA 68.17, QED 0.41
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1ccccc1O
InChIKey: VPOFFCAWPSKAPK-KGENOOAVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of procaspase-3-mediated human HL60 cell death after 72 hrs by MTS/PMS assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 352.44, ALogP 1.66, HBA 5, HBD 2, PSA 68.17, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1
InChIKey: ZFSBZAQKTZCUDZ-KGVSQERTSA-N
Target: HTH-type transcriptional regulator ExsA (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P26993
Assay: Inhibition of Pseudomonas aeruginosa ExsA binding to DNA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 418.38, ALogP 4.64, HBA 6, HBD 2, PSA 110.29, QED 0.21
Compound (SMILES): Cc1cc2nc(-c3ccc(NC(=O)/C=C/c4ccc(F)cc4)cc3)n(O)c2cc1[N+](=O)[O-]
InChIKey: PKJBWJRARCOLMO-NYYWCZLTSA-N
Target: HTH-type transcriptional regulator ExsA (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P26993
Assay: Inhibition of Pseudomonas aeruginosa ExsA binding to DNA
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 432.41, ALogP 4.95, HBA 6, HBD 2, PSA 110.29, QED 0.2
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: AIHPHWKEGLUENQ-FQEVSTJZSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 after 60 mins by fluorimetric analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 413.54, ALogP 4.03, HBA 4, HBD 3, PSA 79.46, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2C(=O)c3cccc4c(N)ccc(c34)C2=O)CC1
InChIKey: LNLAIHRJMZPBPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 472.59, ALogP 4.02, HBA 6, HBD 1, PSA 79.11, QED 0.3
Compound (SMILES): O=C(O)CC(O)CCc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: XXZWGNHHYJXUFA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1
Measurement: IC50 > 98000 nM (pChEMBL 4.008999824523926)
Descriptors: MW 376.45, ALogP 4.7, HBA 3, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)c3cccc4c(N)ccc(c34)C2=O)CC1
InChIKey: FEUURGIRGWUEIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 444.54, ALogP 3.24, HBA 6, HBD 1, PSA 79.11, QED 0.46
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1ccccc1
InChIKey: GKTAHEIFHHAQAK-RCCKNPSSSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of procaspase-3-mediated human HL60 cell death after 72 hrs by MTS/PMS assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.44, ALogP 1.95, HBA 4, HBD 1, PSA 47.94, QED 0.65
Compound (SMILES): CC(=O)c1ccc(-c2ccc(CCC(O)CC(=O)O)cc2)cc1
InChIKey: QSVVRYPBRVSBDL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1
Measurement: IC50 > 98000 nM (pChEMBL 4.008999824523926)
Descriptors: MW 312.37, ALogP 3.32, HBA 3, HBD 2, PSA 74.6, QED 0.77
Compound (SMILES): CSc1ccc(-c2ccc(CCC(O)CC(=O)O)cc2)cc1
InChIKey: UCRQQCAIDRYGNO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1
Measurement: IC50 > 98000 nM (pChEMBL 4.008999824523926)
Descriptors: MW 316.42, ALogP 3.84, HBA 3, HBD 2, PSA 57.53, QED 0.76
Compound (SMILES): O=C(O)CC(O)CCc1ccc(-c2ccncc2)cc1
InChIKey: TZHJNXZNYZBVDK-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 271.32, ALogP 2.52, HBA 3, HBD 2, PSA 70.42, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)c3ccc(N(C)C)cc3C2=O)CC1
InChIKey: DXXFOOWMMHTVAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 408.5, ALogP 2.18, HBA 6, HBD 0, PSA 56.33, QED 0.68
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(OC)c1)n1ccc2ccccc21
InChIKey: FQEQHKRYLKAFDD-MOPGFXCFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 310.4, ALogP 2.82, HBA 4, HBD 2, PSA 46.42, QED 0.74
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(Br)c1)n1ccc2ccccc21
InChIKey: PHMNKJGYIDQICY-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 359.27, ALogP 3.57, HBA 3, HBD 2, PSA 37.19, QED 0.73
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2cccc(Cl)c21
InChIKey: YLXJJHBNSKFHOT-AEFFLSMTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 332.81, ALogP 3.6, HBA 3, HBD 2, PSA 37.19, QED 0.75
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2c(C)cccc21
InChIKey: VLLHQEDHCOUXKK-MOPGFXCFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 312.39, ALogP 3.26, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): C[S+]([O-])CCCCCCN=C=S
InChIKey: XQZVZULJKVALRI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 205.35, ALogP 2.03, HBA 3, HBD 0, PSA 35.42, QED 0.28
Compound (SMILES): CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(CNS(N)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)cc1
InChIKey: DDMVSMKMCNVTAM-OAQYLSRUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 536.61, ALogP 1.88, HBA 6, HBD 3, PSA 159.23, QED 0.51
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(C(F)(F)F)c1)n1ccc2ccccc21
InChIKey: CNZYWYSSMUKCGY-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 2184 nM (pChEMBL 5.659999847412109)
Descriptors: MW 348.37, ALogP 3.83, HBA 3, HBD 2, PSA 37.19, QED 0.74
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2cc(C)ccc21
InChIKey: HEBFYRLCWBRALV-MOPGFXCFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 312.39, ALogP 3.26, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): Cc1c2cc(O)c(O)cc2cc2c3ccc(O)c(O)c3cc[n+]12.[Cl-]
InChIKey: KDCYEOXMDYYZDL-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of Rac1b GTPase activity assessed as incorporation of BODIPY-GTP after 40 mins by nucleotide binding competition assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 308.31, ALogP 2.86, HBA 4, HBD 4, PSA 85.02, QED 0.17
Compound (SMILES): CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(NS(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)cc1
InChIKey: YYQJQWOCQVVUQF-OAQYLSRUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 521.59, ALogP 2.96, HBA 6, HBD 2, PSA 133.21, QED 0.62
Compound (SMILES): CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3cc(CNS(C)(=O)=O)ccc32)C(=O)N1Cc1ccc(F)cc1
InChIKey: OBVGWFMXELMOSX-JOCHJYFZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 535.62, ALogP 2.64, HBA 6, HBD 2, PSA 133.21, QED 0.58
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1cc(C)c2ccccc21
InChIKey: SPBUAQRRWQFNRI-MOPGFXCFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 312.39, ALogP 3.26, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): COCO[C@@H]([C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)[C@@H](CNC(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: PSRRUEPWXFJQOG-DXXRHUJXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluorescence intensity analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 587.79
Compound (SMILES): OCCCCCCN=C=S
InChIKey: BVRKUIBRWFSSSE-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 159.25, ALogP 1.64, HBA 3, HBD 1, PSA 32.59, QED 0.36
Compound (SMILES): COc1ccc2c(c[n+](C)c3c4cc(O)c(O)cc4ccc23)c1OC.[Cl-]
InChIKey: LBNLQYBVYOXOON-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of Rac1b GTPase activity assessed as incorporation of BODIPY-GTP after 40 mins by nucleotide binding competition assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 336.37, ALogP 3.4, HBA 4, HBD 2, PSA 62.8, QED 0.33
Compound (SMILES): Cc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4c(CNS(N)(=O)=O)cccc43)=C(O)[C@@H]2C(C)(C)C)ccc1F
InChIKey: GVXFHGGAKISNCV-JOCHJYFZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 550.63, ALogP 2.19, HBA 6, HBD 3, PSA 159.23, QED 0.5
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2cccc(C)c21
InChIKey: OCYLDAPFNOMBGQ-MJGOQNOKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 312.39, ALogP 3.26, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2c(F)cccc21
InChIKey: BTTZJAYHAIJMSO-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 316.35, ALogP 3.09, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)cc1
InChIKey: ZMOVBEOGACXUBZ-JOCHJYFZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 535.62, ALogP 2.64, HBA 6, HBD 2, PSA 133.21, QED 0.58
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1Cl)n1ccc2ccccc21
InChIKey: DGZJTKQIMNNTQO-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 1333 nM (pChEMBL 5.880000114440918)
Descriptors: MW 314.82, ALogP 3.46, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(Cl)c1)n1ccc2ccccc21
InChIKey: UIJBKUNWEPERDV-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 314.82, ALogP 3.46, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2cc(F)ccc21
InChIKey: DQPHXSWTVKEOEO-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 316.35, ALogP 3.09, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): C[n+]1cc2c(O)c(O)ccc2c2ccc3cc(O)c(O)cc3c21.[Cl-]
InChIKey: LEFFOXIYHMEMMB-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of Rac1b GTPase activity assessed as incorporation of BODIPY-GTP after 40 mins by nucleotide binding competition assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 308.31, ALogP 2.79, HBA 4, HBD 4, PSA 84.8, QED 0.23
Compound (SMILES): CN(Cc1cccc2c1S(=O)(=O)N=C2C1=C(O)[C@H](C(C)(C)C)N(Cc2ccc(F)cc2)C1=O)S(N)(=O)=O
InChIKey: CCXJVGLCCHTDLJ-JOCHJYFZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 550.63, ALogP 2.22, HBA 6, HBD 2, PSA 150.44, QED 0.56
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccc(Cl)cc1)n1ccc2ccccc21
InChIKey: KDLATVNCFJVLBE-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 314.82, ALogP 3.46, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1F)n1ccc2ccccc21
InChIKey: OSJVAFCFAQCABQ-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 298.36, ALogP 2.95, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2ccc(F)cc21
InChIKey: QLJOCRJOIIVENA-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 316.35, ALogP 3.09, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): COCO[C@@H]([C@@H]1OC(C)(C)O[C@H]1CO)[C@@H](CNC(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: CLZGVQMOEWULAZ-XSEFMFLKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluorescence intensity analysis
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 473.52, ALogP 2.43, HBA 8, HBD 2, PSA 104.71, QED 0.51
Compound (SMILES): COCO[C@@H]([C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)[C@@H](CNC(=O)OC(C)(C)C)c1ccc2c(c1)OCO2
InChIKey: FUNHZIMGEJKDET-MNPDLOSFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluorescence intensity analysis
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 583.8
Compound (SMILES): COCO[C@@H]([C@@H]1OC(C)(C)O[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](CNC(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: CYXOVJGWTISSSU-ZXSZDXTFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluorescence intensity analysis
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 711.93
Compound (SMILES): COCO[C@@H]([C@@H]1OC(C)(C)O[C@H]1COS(=O)(=O)c1ccc(C)cc1)[C@@H](CNC(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: PKWYNQKMEONYAL-CNTBMXMRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluorescence intensity analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 627.71, ALogP 4.15, HBA 10, HBD 1, PSA 127.85, QED 0.22
Compound (SMILES): CSCCCCCCN=C=S
InChIKey: YIBXPFAXPUDDTK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 expressed in TREx-HEK cells by Fluo-4 AM dye-based Ca2+ imaging assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 189.35, ALogP 3.01, HBA 3, HBD 0, PSA 12.36, QED 0.35
Compound (SMILES): CCc1cn([C@@H](c2cccc(F)c2)[C@H](O)CNC)c2ccccc12
InChIKey: JHNQGHUWSOJCOC-UXHICEINSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 326.42, ALogP 3.51, HBA 3, HBD 2, PSA 37.19, QED 0.73
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2ccccc21
InChIKey: WLILWEIYLCPPKG-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 298.36, ALogP 2.95, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccc(F)cc1)n1ccc2ccccc21
InChIKey: AKRRCLREANRVLZ-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 1366 nM (pChEMBL 5.869999885559082)
Descriptors: MW 298.36, ALogP 2.95, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1C)n1ccc2ccccc21
InChIKey: MPFXFPLOFFDVSF-MOPGFXCFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 294.4, ALogP 3.12, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2cccc(F)c21
InChIKey: XQGCYOUBZLLPMY-AEFFLSMTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 316.35, ALogP 3.09, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2c(Br)cccc21
InChIKey: SKJWCGCNEAHUQZ-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 377.26, ALogP 3.71, HBA 3, HBD 2, PSA 37.19, QED 0.71
Compound (SMILES): Cc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4c(CNS(C)(=O)=O)cccc43)=C(O)[C@@H]2C(C)(C)C)ccc1F
InChIKey: DHZIDFFWYOJIBF-HSZRJFAPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 549.65, ALogP 2.94, HBA 6, HBD 2, PSA 133.21, QED 0.57
Compound (SMILES): Cc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4c(CN(C)S(C)(=O)=O)cccc43)=C(O)[C@@H]2C(C)(C)C)ccc1F
InChIKey: COIWEXXPSBKMNL-XMMPIXPASA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 563.67, ALogP 3.29, HBA 6, HBD 1, PSA 124.42, QED 0.58
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2c(Cl)cccc21
InChIKey: SQRPNDYXHFVWJL-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 332.81, ALogP 3.6, HBA 3, HBD 2, PSA 37.19, QED 0.75
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2cc(Br)ccc21
InChIKey: VWWGPYFAWGEBAY-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 377.26, ALogP 3.71, HBA 3, HBD 2, PSA 37.19, QED 0.71
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2ccc(Br)cc21
InChIKey: NREAZRDUCYUONQ-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 1003 nM (pChEMBL 6)
Descriptors: MW 377.26, ALogP 3.71, HBA 3, HBD 2, PSA 37.19, QED 0.71
Compound (SMILES): COCO[C@@H]([C@@H]1OC(C)(C)O[C@H]1COC(C)=O)[C@@H](CNC(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: FHVJGMXAQMTCSW-MNPDLOSFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluorescence intensity analysis
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 515.56, ALogP 3, HBA 9, HBD 1, PSA 110.78, QED 0.36
Compound (SMILES): CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(CN4CCCCS4(=O)=O)cccc32)C(=O)N1Cc1ccc(F)cc1
InChIKey: ZEMKZYJAXONDPN-RUZDIDTESA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 575.68, ALogP 3.51, HBA 6, HBD 1, PSA 124.42, QED 0.58
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(C)c1)n1ccc2ccccc21
InChIKey: UUZFTXGGHPBIFW-MOPGFXCFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 294.4, ALogP 3.12, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2cccc(Br)c21
InChIKey: TUHQZGVWJDBKNN-AEFFLSMTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 377.26, ALogP 3.71, HBA 3, HBD 2, PSA 37.19, QED 0.71
Compound (SMILES): CNCC[C@H](c1ccccc1)n1ccc2ccccc21
InChIKey: VDFAJYFMKVKZLC-GOSISDBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 264.37, ALogP 3.84, HBA 2, HBD 1, PSA 16.96, QED 0.74
Compound (SMILES): CNCC[C@H](c1cccc(F)c1)n1ccc2ccccc21
InChIKey: FFMLDCYSPNMTJA-GOSISDBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 282.36, ALogP 3.98, HBA 2, HBD 1, PSA 16.96, QED 0.75
Compound (SMILES): Cl.Oc1cc2c(cc1O)C1Cc3ccc(O)c(O)c3CN1CC2
InChIKey: KTIPNRVQZXOPBP-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of Rac1b GTPase activity assessed as incorporation of BODIPY-GTP after 40 mins by nucleotide binding competition assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 299.33, ALogP 2.16, HBA 5, HBD 4, PSA 84.16, QED 0.56
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccc(C)cc1)n1ccc2ccccc21
InChIKey: SGVYOOIAHHLONY-MOPGFXCFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 294.4, ALogP 3.12, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2cc(Cl)ccc21
InChIKey: MYBQVBFITHURNS-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 332.81, ALogP 3.6, HBA 3, HBD 2, PSA 37.19, QED 0.75
Compound (SMILES): CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(CCS(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)cc1
InChIKey: FBLIQZGCUIOEQE-HSZRJFAPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 534.63, ALogP 3.17, HBA 6, HBD 1, PSA 121.18, QED 0.61