lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3C3Cc4ccccc4O3)cc2)cc1
InChIKey: QIQRAKCFXVLSCW-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 487.59, ALogP 4, HBA 8, HBD 3, PSA 133.22, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CNCc3ccccc3)cc2)cc1
InChIKey: VXFFYUQBOHHCAS-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 488.62, ALogP 3.61, HBA 8, HBD 4, PSA 136.02, QED 0.28
Compound (SMILES): CC1=CC2=C(C)C3(CC3)[C@](C)(O)C(=O)C2=C1
InChIKey: HLAKJNQXUARACO-CYBMUJFWSA-N
Target: Prostaglandin reductase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97584
Assay: Cytotoxicity against HEK293 cells transfected with recombinant AOR by MTT assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 216.28, ALogP 2.3, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): Cc1c(NC2CC2)nc([C@@H]2C[C@H]2C)nc1N1CCCCCC1
InChIKey: HVHXZLNPNDBEOH-IUODEOHRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 300.45, ALogP 3.86, HBA 4, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): CCc1nc(N)nc(NC2CC2)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: CQLONWSTSZOCKY-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 437.57, ALogP 3.88, HBA 7, HBD 3, PSA 110, QED 0.49
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCCc3ccccc3-c3ccccc3)cc1)n2C1CCCCC1
InChIKey: LGYNLLUYUZGSOO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b NS5B RNA dependent RNA polymerase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 516.64, ALogP 8.2, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): C[C@@H]1C[C@H]1c1nc(NC2CC2)cc(N2CCCCCC2)n1
InChIKey: JADYFZLYBMTREE-TZMCWYRMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 286.42, ALogP 3.55, HBA 4, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): NC(Cn1ccc(=O)n(Cc2ccc(P(=O)(O)O)cc2)c1=O)C(=O)O
InChIKey: LADIYNLZGUDYMF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63273
Assay: Antagonist activity against GLUK5-containing kainate receptor by inhibition of kainate-induced depolarization of neonatal rat dorsal root fibers
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 369.27, ALogP -1.73, HBA 7, HBD 4, PSA 164.85, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3[C@H]3CC4C=CC3C4)cc2)cc1
InChIKey: QRYNIQQRBVXXSN-IAYYMHMVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 461.59, ALogP 4, HBA 7, HBD 3, PSA 123.99, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3[C@@H]3CC4C=CC3C4)cc2)cc1
InChIKey: QRYNIQQRBVXXSN-QYGXFBIXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 461.59, ALogP 4, HBA 7, HBD 3, PSA 123.99, QED 0.47
Compound (SMILES): CCc1c(NC2CC2)nc(C2CC2)nc1N1CCSCC1
InChIKey: ZOJHOUMTADYCPM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 304.46, ALogP 3.04, HBA 5, HBD 1, PSA 41.05, QED 0.91
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2ccc(S(=O)(=O)O)cc2)c1=O)C(=O)O
InChIKey: GLDOLXHQGHKSAD-NSHDSACASA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63273
Assay: Antagonist activity against GLUK5-containing kainate receptor by inhibition of kainate-induced depolarization of neonatal rat dorsal root fibers
Measurement: Kd = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 369.36, ALogP -1.28, HBA 8, HBD 3, PSA 161.69, QED 0.53
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2ccccc2P(=O)(O)O)c1=O)C(=O)O
InChIKey: APBBJQYWTUPXRY-JTQLQIEISA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63273
Assay: Antagonist activity against GLUK5-containing kainate receptor by inhibition of kainate-induced depolarization of neonatal rat dorsal root fibers
Measurement: Kd = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 369.27, ALogP -1.73, HBA 7, HBD 4, PSA 164.85, QED 0.44
Compound (SMILES): CCCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: CUPOAFCUPQVFSP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 425.56, ALogP 3.67, HBA 7, HBD 3, PSA 123.99, QED 0.5
Compound (SMILES): CC(C)Cc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: NRBARWDAWHLLSP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 425.56, ALogP 3.52, HBA 7, HBD 3, PSA 123.99, QED 0.53
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CCC2CCC(O)Cc2ccc(F)cc2)cc1
InChIKey: ZSPAEDJDADQTKU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 413.49, ALogP 3.83, HBA 3, HBD 2, PSA 77.84, QED 0.62
Compound (SMILES): COc1ccc(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCC3)cc2)cc1
InChIKey: ZQWPOOPPWFNRCA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b NS5B RNA dependent RNA polymerase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 442.52, ALogP 6.1, HBA 5, HBD 1, PSA 73.58, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3[C@@H]3CCCO3)cc2)cc1
InChIKey: QCUNVZVJTXUAPQ-SFHVURJKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 439.54, ALogP 3.18, HBA 8, HBD 3, PSA 133.22, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3[C@H]3CCCO3)cc2)cc1
InChIKey: QCUNVZVJTXUAPQ-GOSISDBHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 439.54, ALogP 3.18, HBA 8, HBD 3, PSA 133.22, QED 0.53
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccncc3)cc1)n2C1CCCC1
InChIKey: KRXUXBXQLBDZGM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b NS5B RNA dependent RNA polymerase
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 413.48, ALogP 5.49, HBA 5, HBD 1, PSA 77.24, QED 0.45
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccc(C(F)(F)F)cc3)cc1)n2C1CCCC1
InChIKey: CARBPJFCDAHMQH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b NS5B RNA dependent RNA polymerase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 480.49, ALogP 7.11, HBA 4, HBD 1, PSA 64.35, QED 0.32
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ncccn2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: JIAJPIQRIJHHAB-IRXDYDNUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B
Measurement: IC50 = 5903 nM (pChEMBL 5.230000019073486)
Descriptors: MW 405.42, ALogP 3.39, HBA 5, HBD 2, PSA 90.7, QED 0.66
Compound (SMILES): O=[N+]([O-])c1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1
InChIKey: YDLRQTYCCOPFRW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 2512 nM (pChEMBL 5.599999904632568)
Descriptors: MW 317.39, ALogP 3.22, HBA 6, HBD 1, PSA 84.19, QED 0.66
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3-c3ccccc3)cc1)n2C1CCCCC1
InChIKey: MRHFHIDNFDSPHF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b NS5B RNA dependent RNA polymerase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 502.61, ALogP 8.15, HBA 4, HBD 1, PSA 64.35, QED 0.24
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2cccc3[nH]ccc23)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: TVZIAMLRFHJDFH-VXKWHMMOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B
Measurement: IC50 = 4699 nM (pChEMBL 5.329999923706055)
Descriptors: MW 442.49, ALogP 5.08, HBA 3, HBD 3, PSA 80.71, QED 0.43
Compound (SMILES): Cc1cc(OCc2cccc(Cl)c2)cc(N(C)C(=O)Cc2c(F)cccc2F)c1
InChIKey: RATYBSYTTXELSZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant human mGlu5 receptor
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 415.87, ALogP 5.71, HBA 2, HBD 0, PSA 29.54, QED 0.52
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(Oc3ccccc3-c3ccccc3)cc1)n2C1CCCCC1
InChIKey: XWBMOABRLCSNSB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b NS5B RNA dependent RNA polymerase
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 488.59, ALogP 8.37, HBA 4, HBD 1, PSA 64.35, QED 0.26
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cccc(-c4ccccc4)c3)cc1)n2C1CCCCC1
InChIKey: NDLDNPSOGSPFET-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b NS5B RNA dependent RNA polymerase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 502.61, ALogP 8.15, HBA 4, HBD 1, PSA 64.35, QED 0.24
Compound (SMILES): CC(=O)N(O)CCCP(=O)(O)O
InChIKey: PKMNDDZSIHLLLI-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium smegmatis (strain ATCC 700084 / mc(2)155)
UniProt: A0QVH7
Assay: Inhibition of Mycobacterium smegmatis DSM 43756 ATCC 19420 N-terminal his-tagged DXR expressed in XL1-blue Escherichia coli using NADPH and DXP as substrate preincubated for 2 mins with substrate before compound addition
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 197.13, ALogP -0.21, HBA 3, HBD 3, PSA 98.07, QED 0.33
Compound (SMILES): COc1ccc(C(CCN(O)C=O)P(=O)(O)O)cc1
InChIKey: KBQCOUQEQCYLJS-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of recombinant Escherichia coli DXR
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 289.22, ALogP 1.15, HBA 4, HBD 3, PSA 107.3, QED 0.3
Compound (SMILES): O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1ccc2cc3ccccc3cc2c1
InChIKey: MCMLFDSXANXRLB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 408.87, ALogP 5.59, HBA 4, HBD 1, PSA 72.2, QED 0.39
Compound (SMILES): COc1ccc2nc(NS(=O)(=O)c3cc(Cl)ccc3Cl)oc2c1
InChIKey: MACDMPZXDDUYDC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.22, ALogP 3.94, HBA 5, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccncc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: MQVPDECTVKAJFG-OALUTQOASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B
Measurement: IC50 = 2374 nM (pChEMBL 5.619999885559082)
Descriptors: MW 404.44, ALogP 4, HBA 4, HBD 2, PSA 77.81, QED 0.65
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccsc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: GNPSTHRVAFKOMP-ROUUACIJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B
Measurement: IC50 = 1155 nM (pChEMBL 5.940000057220459)
Descriptors: MW 409.48, ALogP 4.66, HBA 4, HBD 2, PSA 64.92, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C(C)(N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)C(=O)N2
InChIKey: JTWDROYVKFPRKK-ONDWPURDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 567.68, ALogP 3.28, HBA 8, HBD 3, PSA 118.59, QED 0.38
Compound (SMILES): Cc1c(NC2CCCCCC2)nc(C2CC2)nc1NC1CC1
InChIKey: RGTCYDPCTXELPL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 300.45, ALogP 4.37, HBA 4, HBD 2, PSA 49.84, QED 0.79
Compound (SMILES): Cc1c(NC2CC2)nc(C2CC2)nc1N1CC2CCC(C2)C1
InChIKey: YZJQCFJGKQCYRK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 298.43, ALogP 3.47, HBA 4, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): Cc1c(NCc2ccccc2)nc(C2CC2)nc1NC1CC1
InChIKey: ORVIZUQZIOQNAO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 294.4, ALogP 3.85, HBA 4, HBD 2, PSA 49.84, QED 0.85
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)Nc1nc2cc(Cl)ccc2o1
InChIKey: BJBQKRZFLQFSNQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 333.76, ALogP 3.15, HBA 5, HBD 1, PSA 95.99, QED 0.79
Compound (SMILES): Fc1cnccc1-c1cc(-c2ccc(F)c(-c3ncccc3F)c2)cnn1
InChIKey: MNTGRSPARUFALM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 364.33, ALogP 4.68, HBA 4, HBD 0, PSA 51.56, QED 0.53
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4ccncc4F)c3)ccc2F)c(F)c1
InChIKey: IBIAGNJTCFFVTB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): CC(C)(C)c1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: FNKNOFUOGAUDJG-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 425.56, ALogP 3.62, HBA 7, HBD 3, PSA 123.99, QED 0.57
Compound (SMILES): CCCCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: RVRXXNHDJPRNIP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 439.59, ALogP 4.06, HBA 7, HBD 3, PSA 123.99, QED 0.43
Compound (SMILES): N#Cc1cc(Cl)nc(OCc2ccnc(Cl)c2)c1
InChIKey: MNMWRNWFNYWLKI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant human mGlu5 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 280.11, ALogP 3.23, HBA 4, HBD 0, PSA 58.8, QED 0.81
Compound (SMILES): O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1ccccc1-c1ccccc1
InChIKey: CYZAUDMSAFEPDC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 384.84, ALogP 4.95, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CCCC4)cc3F)cc12
InChIKey: VWXAJELEKJVKSG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 564.54, ALogP 6.27, HBA 7, HBD 2, PSA 102.21, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2nc3cc(Cl)ccc3o2)cc1
InChIKey: DOEAGVMOWPEPIB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 364.85, ALogP 4.58, HBA 4, HBD 1, PSA 72.2, QED 0.74
Compound (SMILES): O=C(N[C@@H](COCc1ccccc1)CN1CCc2cc(F)ccc21)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1
InChIKey: YYDWMUXZSMHCTN-DGPALRBDSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 570.71, ALogP 6.48, HBA 6, HBD 2, PSA 79.63, QED 0.2
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIKey: IXWGPRBQGAIZSF-KKUMVYOXSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the presence of UV irradiation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 632.67, ALogP 9.19, HBA 5, HBD 2, PSA 92.7, QED 0.08
Compound (SMILES): CCCCCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: HTXPMDYAPLGEGF-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 453.61, ALogP 4.45, HBA 7, HBD 3, PSA 123.99, QED 0.39
Compound (SMILES): CCOC(=O)CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: NDNAPUYFHLMQHR-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 469.57, ALogP 2.82, HBA 9, HBD 3, PSA 150.29, QED 0.4
Compound (SMILES): O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1ccc(-c2ccccc2)cc1
InChIKey: CWLSMMHXXFGJCA-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.84, ALogP 4.95, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1ccc(-c2ccoc2)cc1
InChIKey: DDCQVFXMHPJCGW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 374.81, ALogP 4.54, HBA 5, HBD 1, PSA 85.34, QED 0.57
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: BHQCQFFYRZLCQQ-OELDTZBJSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 408.58, ALogP 3.45, HBA 4, HBD 4, PSA 97.99, QED 0.57
Compound (SMILES): Cc1cc(C)cc(CNC(=O)CCc2nc(N)nc(N)c2-c2ccc(NCc3ccc(S(C)(=O)=O)cc3)cc2)c1
InChIKey: FGVQBPLDXHZOLF-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 558.71, ALogP 4.19, HBA 8, HBD 4, PSA 153.09, QED 0.23
Compound (SMILES): CCCC(=O)Nc1ccc(S(=O)(=O)Nc2nc3cc(Cl)ccc3o2)cc1
InChIKey: NVOLWWPNJZEPIH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 393.85, ALogP 4.02, HBA 5, HBD 2, PSA 101.3, QED 0.66
Compound (SMILES): COc1cc(-c2cccc(CN)c2)c2oc(NS(=O)(=O)c3cc(Cl)ccc3Cl)nc2c1
InChIKey: DGHVDGRVOVHJGL-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 478.36, ALogP 5.07, HBA 6, HBD 2, PSA 107.45, QED 0.4
Compound (SMILES): CC(C)N(CCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: IPUUUOMWVOCEKD-FQEVSTJZSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of mu calpain in porcine erythrocyte
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 338.45, ALogP 3.46, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): CC(C)N(CCCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: OHSPIHZPWUOREA-NRFANRHFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of mu calpain in porcine erythrocyte
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 352.48, ALogP 3.85, HBA 2, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): COCC(=O)N(C)c1cc(C)cc(OCc2cccc(Cl)c2)c1
InChIKey: NNPUXWURRMJAOE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant human mGlu5 receptor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 333.82, ALogP 3.84, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): Cc1cc(OCc2cccc(Cl)c2)cc(-n2ccnc2C)c1
InChIKey: WNBNWGJNGDVFAS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant human mGlu5 receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 312.8, ALogP 4.72, HBA 3, HBD 0, PSA 27.05, QED 0.7
Compound (SMILES): Cc1cc(OCc2cccc(Cl)c2)cc(-c2cccnc2)c1
InChIKey: XCVOOHGTUQHYAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant human mGlu5 receptor
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 309.8, ALogP 5.29, HBA 2, HBD 0, PSA 22.12, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CCC(=O)NCc3cccc(Cl)c3)cc2)cc1
InChIKey: YFQQMWDYCMFAGS-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 565.1, ALogP 4.23, HBA 8, HBD 4, PSA 153.09, QED 0.22
Compound (SMILES): COc1cc(-c2ccc(N)cc2)c2oc(NS(=O)(=O)c3cc(Cl)ccc3Cl)nc2c1
InChIKey: BQKLZFPOWHWDQG-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 464.33, ALogP 5.19, HBA 6, HBD 2, PSA 107.45, QED 0.39
Compound (SMILES): COc1cc(-c2cccc(N)c2)c2oc(NS(=O)(=O)c3cc(Cl)ccc3Cl)nc2c1
InChIKey: GAYYMURZGLJDCT-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 464.33, ALogP 5.19, HBA 6, HBD 2, PSA 107.45, QED 0.39
Compound (SMILES): CC(C)N(CCCCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: LCPOCNIKFVMYTA-QFIPXVFZSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of mu calpain in porcine erythrocyte
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 366.51, ALogP 4.24, HBA 2, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): Cc1cc(-n2c(C)ccc2C)cc(OCc2cccc(Cl)c2)n1
InChIKey: RHBJJVOMMCNWEU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant human mGlu5 receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 326.83, ALogP 5.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): Cc1cc(OCc2cccc(Cl)c2)cc(-n2c(C)ccc2C)n1
InChIKey: NCEYLPSUOCMOFL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant human mGlu5 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 326.83, ALogP 5.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): Cc1cc(-n2cc(C(N)=O)nc2C)cc(OCc2cccc(Cl)c2)n1
InChIKey: ZCNGUTRDVSCUJO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant human mGlu5 receptor
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 356.81, ALogP 3.22, HBA 5, HBD 1, PSA 83.03, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3C3COc4ccccc4O3)cc2)cc1
InChIKey: KMTFALNTNJWWFS-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 503.58, ALogP 3.84, HBA 9, HBD 3, PSA 142.45, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CN)cc2)cc1
InChIKey: IDRUGBOYXBWVAA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.49, ALogP 1.78, HBA 8, HBD 4, PSA 150.01, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(SC2=C(C(C)C)C(=O)C(=O)c3ccccc32)cc1
InChIKey: MUGNRMBEMZIHHV-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity against human Cdc25A phosphatase
Measurement: IC50 = 21870 nM (pChEMBL 4.659999847412109)
Descriptors: MW 365.45, ALogP 4.57, HBA 4, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): CC(C)C1=C(Nc2ccccc2)c2ccc3c(c2C(=O)C1=O)CCCC3(C)C
InChIKey: SGQQVIJPBSJORP-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity against human Cdc25A phosphatase
Measurement: IC50 = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.5, ALogP 5.55, HBA 3, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): Cc1cc(OCc2ccccc2)cc(N2C(=O)c3ccccc3C2=O)c1
InChIKey: QNDFQLLUCBUAFN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant human mGlu5 receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 343.38, ALogP 4.37, HBA 3, HBD 0, PSA 46.61, QED 0.66
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1cccc(OCc2ccccc2)c1
InChIKey: KEXVEOJPANROJT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant human mGlu5 receptor
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 329.36, ALogP 4.07, HBA 3, HBD 0, PSA 46.61, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1nc2cc(Cl)ccc2o1
InChIKey: ZQPUNIXKPSYWTK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 246.68, ALogP 1.85, HBA 4, HBD 1, PSA 72.2, QED 0.88
Compound (SMILES): CCCCS(=O)(=O)Nc1nc2cc(Cl)ccc2o1
InChIKey: DBRPYYMJFYKHOY-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 288.76, ALogP 3.02, HBA 4, HBD 1, PSA 72.2, QED 0.92
Compound (SMILES): O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1ccccc1Br
InChIKey: ZMIACWCSMIWIOZ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 387.64, ALogP 4.04, HBA 4, HBD 1, PSA 72.2, QED 0.74
Compound (SMILES): CNCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: KTCILTCRKRTEHY-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 412.52, ALogP 2.04, HBA 8, HBD 4, PSA 136.02, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CN3CCc4ccccc43)cc2)cc1
InChIKey: OXSFIKMJKHBQLM-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 500.63, ALogP 3.89, HBA 8, HBD 3, PSA 127.23, QED 0.35
Compound (SMILES): CC(C)C1=C(Nc2ccccc2)c2ccccc2C(=O)C1=O
InChIKey: HHIYZEJIOLXXOB-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity against human Cdc25A phosphatase
Measurement: IC50 = 10880 nM (pChEMBL 4.960000038146973)
Descriptors: MW 291.35, ALogP 3.93, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc([C@H]2C[C@@H]2C(=O)NC(C)C)cc1
InChIKey: BZBFVTWEYHYWAY-RTWAWAEBSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 473.56, ALogP 6.38, HBA 4, HBD 2, PSA 54.02, QED 0.42
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc([C@H]2C[C@@H]2C(=O)N(C)C)cc1
InChIKey: IEUSVPFRLPQPBL-UXHICEINSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 459.54, ALogP 5.94, HBA 4, HBD 1, PSA 45.23, QED 0.5
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CCC[C@H]4CO)cc3F)cc12
InChIKey: HRFLXDHXKFKMKT-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 594.57, ALogP 5.63, HBA 8, HBD 3, PSA 122.44, QED 0.21
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc3F)cc12
InChIKey: HQBRJIGJLJDFHY-LJQANCHMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 580.54, ALogP 5.24, HBA 8, HBD 3, PSA 122.44, QED 0.23
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4Cn4ccnc4)cc3F)cc12
InChIKey: ABNRVSUBULFNSQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 561.5, ALogP 5.92, HBA 8, HBD 2, PSA 116.79, QED 0.24
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIKey: IXWGPRBQGAIZSF-HWNQJZBBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the presence of UV irradiation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 632.67, ALogP 9.19, HBA 5, HBD 2, PSA 92.7, QED 0.08
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CNCC4CC4)cc3F)cc12
InChIKey: KXYCKYNUVARMMF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 564.54, ALogP 6.17, HBA 7, HBD 3, PSA 111, QED 0.19
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CC[C@H](O)C4)cc3F)cc12
InChIKey: HQBRJIGJLJDFHY-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 580.54, ALogP 5.24, HBA 8, HBD 3, PSA 122.44, QED 0.23
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CC[C@@H](N)C4)cc3F)cc12
InChIKey: YHIZCAWNRNQWMF-GOSISDBHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 579.56, ALogP 5.21, HBA 8, HBD 3, PSA 128.23, QED 0.24
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4C[n+]4ccccc4)cc3F)cc12.[Br-]
InChIKey: BGBZSDBCADGKAD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 573.53, ALogP 6.01, HBA 6, HBD 2, PSA 102.85, QED 0.19
Compound (SMILES): C[N+]1(Cc2ccccc2-c2ccc(NC(=O)c3cc(C(F)(F)F)nn3-c3ccc4onc(N)c4c3)c(F)c2)CCOCC1.[Br-]
InChIKey: GCOAXUDFACWINY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 595.58, ALogP 5.65, HBA 7, HBD 2, PSA 108.2, QED 0.19
Compound (SMILES): N#Cc1cc(Cl)nc(OCc2cccc(Cl)c2)c1
InChIKey: MGYAMTJNJZZLMV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant human mGlu5 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 279.13, ALogP 3.84, HBA 3, HBD 0, PSA 45.91, QED 0.8
Compound (SMILES): Fc1ccccc1-c1cc(-c2ccc(F)c(-c3ncccc3F)c2)cnn1
InChIKey: UJBOQYCZTOTBAN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 363.34, ALogP 5.29, HBA 3, HBD 0, PSA 38.67, QED 0.5
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4ccccc4F)c3)ccc2F)c(F)c1
InChIKey: CMRJVDJLBFKXKL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 381.33, ALogP 5.43, HBA 3, HBD 0, PSA 38.67, QED 0.44
Compound (SMILES): O=C(NCCN1CCc2cc(F)ccc21)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1
InChIKey: BKAMPSRSQOUJKP-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 450.56, ALogP 4.9, HBA 5, HBD 2, PSA 70.4, QED 0.51
Compound (SMILES): C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1
InChIKey: FLQPTDVBDVSSED-MBSDFSHPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 464.59, ALogP 5.29, HBA 5, HBD 2, PSA 70.4, QED 0.47
Compound (SMILES): Cc1cccc(Cl)c1S(=O)(=O)Nc1nc2cc(Cl)ccc2o1
InChIKey: HBNIGRQXDUJNTC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.22, ALogP 4.24, HBA 4, HBD 1, PSA 72.2, QED 0.76
Compound (SMILES): O=S(=O)(Nc1nc2c(I)cccc2o1)c1cc(Cl)ccc1Cl
InChIKey: TZVWKKHXEXMLRL-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.09, ALogP 4.54, HBA 4, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): CCn1ncn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: GWERFVJRQFKXQG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 377.35, ALogP 3.39, HBA 6, HBD 0, PSA 75.98, QED 0.55
Compound (SMILES): Ic1ccc2c(c1)N(c1ccccc1)c1cc(Nc3ccc4nc5ccc(I)cc5[n+](-c5ccccc5)c4c3)ccc1N2
InChIKey: DRLPKIYKZSQYRJ-UHFFFAOYSA-O
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P59768
Assay: Inhibition of SIGKAFKILGYPDYD binding to biotinylated Gbeta1gamma2 (unknown origin) incubated for 1 hr by phage ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 780.43, ALogP 10.14, HBA 4, HBD 2, PSA 44.07, QED 0.11
Compound (SMILES): Cn1cnn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: GTLAYADJMQDCQJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 363.33, ALogP 2.91, HBA 6, HBD 0, PSA 75.98, QED 0.55
Compound (SMILES): Cn1ncn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: KCWCNDXYAPQOHU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 363.33, ALogP 2.91, HBA 6, HBD 0, PSA 75.98, QED 0.55
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccc(F)cn4)c3)cnc2n1
InChIKey: QSEBFHRZNPGODU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 367.36, ALogP 3.36, HBA 6, HBD 1, PSA 76.2, QED 0.6
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncccc4F)c3)cnc2n1
InChIKey: WIACWFSVQJVNGF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 367.36, ALogP 3.36, HBA 6, HBD 1, PSA 76.2, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@H]1CCOC1O
InChIKey: BPDWJQKYAHEPMF-JDOXGFRHSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P04632
Assay: Inhibition of isolated human calpain1
Measurement: IC50 = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 558.66, ALogP 1.51, HBA 9, HBD 6, PSA 158.25, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(C)O)C(=O)N[C@H]1CCOC1O
InChIKey: WNILNJHVHCOVFU-DUEUCFDNSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P04632
Assay: Inhibition of isolated human calpain1
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 572.68, ALogP 1.89, HBA 9, HBD 6, PSA 158.25, QED 0.2
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnc2n1
InChIKey: PFJHXYJLEIZLGQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 385.35, ALogP 3.5, HBA 6, HBD 1, PSA 76.2, QED 0.58
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncccc4C#N)c3)cnc2n1
InChIKey: VBXZLYYHFDVNEN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 374.38, ALogP 3.09, HBA 7, HBD 1, PSA 99.99, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@H]1CCOC1O
InChIKey: DSYDMMPAZVEHMK-LIGNXBQPSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P04632
Assay: Inhibition of isolated human calpain1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 542.66, ALogP 2.53, HBA 8, HBD 5, PSA 138.02, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCOC1O
InChIKey: FYLLWVNXHDSOBP-XIIWGJLCSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P04632
Assay: Inhibition of isolated human calpain1
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 584.74, ALogP 3.56, HBA 8, HBD 5, PSA 138.02, QED 0.22
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccncc4C#N)c3)cnc2n1
InChIKey: YLDRVNNGBACDSD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 374.38, ALogP 3.09, HBA 7, HBD 1, PSA 99.99, QED 0.59
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncncc4C#N)c3)cnc2n1
InChIKey: VSZZYAJBIGSJJF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 375.37, ALogP 2.49, HBA 8, HBD 1, PSA 112.88, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(C)C)C(=O)N[C@H]1CCOC1O
InChIKey: NTZYOTXUVHBKSM-YBSOJNAPSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P04632
Assay: Inhibition of isolated human calpain1
Measurement: IC50 = 553.2 nM (pChEMBL 6.260000228881836)
Descriptors: MW 570.71, ALogP 3.17, HBA 8, HBD 5, PSA 138.02, QED 0.24
Compound (SMILES): Cn1ccn2c(-c3ccc(F)c(-c4ccccc4C#N)c3)cnc2c1=O
InChIKey: FNCCIRFBYGUBRQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 344.35, ALogP 3.38, HBA 5, HBD 0, PSA 63.09, QED 0.56
Compound (SMILES): Cn1ccn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: KVQKVRWATUWLAO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 362.34, ALogP 3.52, HBA 5, HBD 0, PSA 63.09, QED 0.55
Compound (SMILES): Cn1ccn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2c1=O
InChIKey: WDBBCFFNOHDOBT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 362.34, ALogP 3.52, HBA 5, HBD 0, PSA 63.09, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCOC1O
InChIKey: OIXYHRZFKWJACP-SFGTWLEPSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P04632
Assay: Inhibition of isolated human calpain1
Measurement: IC50 = 85.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 554.71, ALogP 3.79, HBA 7, HBD 5, PSA 128.79, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)C(C)(C)NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@H]1CCOC1O
InChIKey: AHEDBTSELMBNTN-GOADRSPRSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P04632
Assay: Inhibition of isolated human calpain1
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 556.69, ALogP 2.92, HBA 8, HBD 5, PSA 138.02, QED 0.26
Compound (SMILES): CC[C@H](NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCOC1O
InChIKey: NWUVYAAEXDXAHP-PEUWERNUSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P04632
Assay: Inhibition of isolated human calpain1
Measurement: IC50 = 88.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 556.69, ALogP 2.92, HBA 8, HBD 5, PSA 138.02, QED 0.24
Compound (SMILES): CC(=O)OC1OCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: BNGWXRGSXSJXMS-ZVUCNBDQSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P04632
Assay: Inhibition of isolated human calpain1
Measurement: IC50 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 596.75, ALogP 4.36, HBA 8, HBD 4, PSA 134.86, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@H]1CCOC1O
InChIKey: YTSRZPGVQKOFFF-IGHKPKNTSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P04632
Assay: Inhibition of isolated human calpain1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 528.63, ALogP 2.14, HBA 8, HBD 5, PSA 138.02, QED 0.27
Compound (SMILES): CCn1ccn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: RYKBQSSZEXHGJL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 376.37, ALogP 4, HBA 5, HBD 0, PSA 63.09, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(C)(C)C)C(=O)N[C@H]1CCOC1O
InChIKey: ZEPJUNYIGZQROD-YBSOJNAPSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P04632
Assay: Inhibition of isolated human calpain1
Measurement: IC50 = 354.1 nM (pChEMBL 6.449999809265137)
Descriptors: MW 584.74, ALogP 3.56, HBA 8, HBD 5, PSA 138.02, QED 0.24