lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1cccc([N+](=O)[O-])c1
InChIKey: ORFCLRGEMAZVIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-hydroxy-2-(di-n-propylamino)tetralin from cloned human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 468.51, ALogP 4.24, HBA 8, HBD 1, PSA 101.32, QED 0.21
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: ZWJVFWQBNXKWES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-hydroxy-2-(di-n-propylamino)tetralin from cloned human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 468.51, ALogP 4.24, HBA 8, HBD 1, PSA 101.32, QED 0.21
Compound (SMILES): Clc1ccc(-c2noc(C34CCC(c5nnc6n5CCCCCC6)(CC3)CC4)n2)cc1
InChIKey: YWNBNSZDPNFYMX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibitory activity against mouse 11beta-HSD2
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.98, ALogP 5.64, HBA 6, HBD 0, PSA 69.63, QED 0.53
Compound (SMILES): CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: JPMICTZIAZZHCD-UHNVWZDZSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Binding affinity to human EAAT3 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 175.18, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): Cc1noc(C23CCC(c4nnc5n4CCCCCC5)(CC2)CC3)n1
InChIKey: KICDTKNTZWAWJS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibitory activity against mouse 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 341.46, ALogP 3.63, HBA 6, HBD 0, PSA 69.63, QED 0.83
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccc(C)cc1
InChIKey: HSFCJJXHMJXZAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-hydroxy-2-(di-n-propylamino)tetralin from cloned human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 437.54, ALogP 4.64, HBA 6, HBD 1, PSA 58.18, QED 0.39
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccccc1[N+](=O)[O-]
InChIKey: XJDCBRPORGPJTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-hydroxy-2-(di-n-propylamino)tetralin from cloned human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 468.51, ALogP 4.24, HBA 8, HBD 1, PSA 101.32, QED 0.21
Compound (SMILES): CCOc1cc(OCC)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: UXQFXLBBPPHNHB-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 357.41, ALogP 3.01, HBA 5, HBD 4, PSA 117.66, QED 0.4
Compound (SMILES): Cc1ccc(/C(=C/c2cccc(-c3cc(C(C)C)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)nc1
InChIKey: IJGHHSIAVWWRGI-UXHLAJHPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against PDE4D
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 518.68, ALogP 7.72, HBA 4, HBD 0, PSA 59.92, QED 0.22
Compound (SMILES): CC(C)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: SBLWSMSFRMKPMN-SFYZADRCSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Binding affinity to human EAAT3 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 217.26, ALogP 0.93, HBA 3, HBD 3, PSA 100.62, QED 0.59
Compound (SMILES): N[C@@H](C[C@@H](Cc1ccccc1)C(=O)O)C(=O)O
InChIKey: ATCFYQUZTYQTJN-ZJUUUORDSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Binding affinity to human EAAT3 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 61659.5 nM (pChEMBL 4.210000038146973)
Descriptors: MW 237.25, ALogP 0.73, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): COC(=O)[C@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: GDFVYUDIAQQDTA-STQMWFEESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 binding to dopamine transporter from rat striatal membranes
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 267.76, ALogP 2.55, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): [O-][n+]1cccc(C[C@@H](c2ccc(OC(F)F)c(OC3CC3)c2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1
InChIKey: YDLQPURWTSDWCC-HNNXBMFYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against PDE4B
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 570.46, ALogP 5.61, HBA 6, HBD 1, PSA 78.52, QED 0.21
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): CC(c1cc(-c2cccc(/C=C(\c3ccc(S(C)(=O)=O)cc3)c3ncc(C(C)(C)O)s3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: VSUBBIZTQLTMFR-STBIYBPSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against PDE4D
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 632.83, ALogP 6.68, HBA 8, HBD 1, PSA 114.29, QED 0.19
Compound (SMILES): CC(C)(c1ncc(-c2ccc(Cl)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2cc3cnccc3s2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: IBJYNRZEQITOHY-VIHJOENHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory activity against CYP2C9
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 841.35, ALogP 5.73, HBA 11, HBD 4, PSA 153.29, QED 0.12
Compound (SMILES): Cc1noc(/C(=C/c2cccc(-c3cc(C(C)C)cc4cccnc34)c2)c2ccccn2)n1
InChIKey: NRTPACQHCGILGF-MFKUBSTISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against PDE4D
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 432.53, ALogP 6.7, HBA 5, HBD 0, PSA 64.7, QED 0.31
Compound (SMILES): CC(C)c1cc(-c2cccc(/C=C(\c3ccc(S(C)(=O)=O)cc3)c3nccs3)c2)c2ncccc2c1
InChIKey: WOQMDRAFIAHCIG-OGLMXYFKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against PDE4D
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 510.68, ALogP 7.47, HBA 5, HBD 0, PSA 59.92, QED 0.22
Compound (SMILES): CC(C)NC(=O)/C(=C/c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: MFVDHDWORIHHOB-RDRPBHBLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against PDE4D
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 590.77, ALogP 5.65, HBA 6, HBD 1, PSA 110.27, QED 0.21
Compound (SMILES): CC(C)NC(=O)/C(=C/c1cccc(-c2cc(C(C)C)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: JCWCKXNSHPKKEK-STBIYBPSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against PDE4D
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 512.68, ALogP 6.49, HBA 4, HBD 1, PSA 76.13, QED 0.23
Compound (SMILES): CC(C)NC(=O)/C(=C/c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: DTJGUSJXWUZZHK-STBIYBPSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against PDE4D
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 537.69, ALogP 6.17, HBA 5, HBD 1, PSA 99.92, QED 0.22
Compound (SMILES): O=S(=O)(Nc1cccc(-c2cc(Cc3ccncc3)cc3cccnc23)c1)c1ccccc1
InChIKey: LZXLYACBALMEJP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against PDE4D
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.55, ALogP 5.69, HBA 4, HBD 1, PSA 71.95, QED 0.36
Compound (SMILES): N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: NMEUKWOOQOHUNA-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 404.84, ALogP 5.04, HBA 6, HBD 2, PSA 86.52, QED 0.48
Compound (SMILES): CC(C)NC(=O)/C(=C\c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: DTJGUSJXWUZZHK-RHANQZHGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against PDE4D
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 537.69, ALogP 6.17, HBA 5, HBD 1, PSA 99.92, QED 0.22
Compound (SMILES): CC(C)c1cc(-c2cccc(C(Cc3ccncc3)c3ccc(Cl)cc3)c2)c2ncccc2c1
InChIKey: WKUVVAFTNFZIQC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against PDE4D
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 463.02, ALogP 8.45, HBA 2, HBD 0, PSA 25.78, QED 0.25
Compound (SMILES): CC(C)c1cc(-c2cccc(C(Cc3cc[n+]([O-])cc3)c3ccc(Cl)cc3)c2)c2ncccc2c1
InChIKey: YPVISLYCIGDNCE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against PDE4D
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 479.02, ALogP 7.69, HBA 2, HBD 0, PSA 39.83, QED 0.19
Compound (SMILES): CC(C)c1cc(-c2cccc(CC(c3ccncc3)C(C)(C)O)c2)c2ncccc2c1
InChIKey: AGNPWVFAZVESPJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against PDE4D
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 410.56, ALogP 6.52, HBA 3, HBD 1, PSA 46.01, QED 0.39
Compound (SMILES): COc1cccc(-c2cc(Cc3ccncc3)cc3cccnc23)c1
InChIKey: ZJXFGGIJHFLWBE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against PDE4D
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 326.4, ALogP 4.9, HBA 3, HBD 0, PSA 35.01, QED 0.54
Compound (SMILES): Cc1noc(/C(=C/c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: YYGZHVJDHMMABU-OGLMXYFKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against PDE4D
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 587.72, ALogP 5.87, HBA 8, HBD 0, PSA 120.09, QED 0.22
Compound (SMILES): CC(C)c1cc(-c2cccc(/C=C(/c3ccc(C(C)(C)O)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIKey: QHEUBKNOJMYNLT-HWIUFGAZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against PDE4D
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 561.75, ALogP 8.25, HBA 4, HBD 1, PSA 67.26, QED 0.2
Compound (SMILES): Cc1noc(/C(=C\c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: YYGZHVJDHMMABU-QRQIAZFYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against PDE4D
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 587.72, ALogP 5.87, HBA 8, HBD 0, PSA 120.09, QED 0.22
Compound (SMILES): Cc1noc(/C(=C/c2cccc(-c3cc(C(C)C)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: BQEBFXOTHOXEOX-LQKURTRISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against PDE4D
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 509.63, ALogP 6.71, HBA 6, HBD 0, PSA 85.95, QED 0.24
Compound (SMILES): CC(C)c1cc(-c2cccc(/C=C(/C(=O)O)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIKey: SRUGDVLQDNLYGA-CVKSISIWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against PDE4D
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 471.58, ALogP 6.05, HBA 4, HBD 1, PSA 84.33, QED 0.27
Compound (SMILES): O=C(NC1CCNCC1)c1cccc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)c1
InChIKey: VKTAENBLRPMXKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by high throughput screening
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 445.95, ALogP 5.11, HBA 4, HBD 4, PSA 81.84, QED 0.34
Compound (SMILES): CN1C(=O)NC(Cc2c[nH]c3c(Cl)cccc23)C1=O
InChIKey: WIKGAEMMNQTUGL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin)
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 277.71, ALogP 1.91, HBA 2, HBD 2, PSA 65.2, QED 0.82
Compound (SMILES): CN(C)CCc1cn(C)c2cccc(O)c12
InChIKey: MZZRFEIDRWKTKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition constant against human 5-hydroxytryptamine 2C receptor [INI isoforms] using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 218.3, ALogP 1.99, HBA 3, HBD 1, PSA 28.4, QED 0.85
Compound (SMILES): CN(C)CCc1cn(C)c2cccc(OP(=O)(O)O)c12
InChIKey: IXYYGDKANFIKTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition constant against human 5-hydroxytryptamine 2C receptor [INI isoforms] using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 298.28, ALogP 1.75, HBA 4, HBD 2, PSA 74.93, QED 0.82
Compound (SMILES): CCCCn1cc(CCN(C)C)c2c(O)cccc21
InChIKey: HVOYRIYIBILDHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition constant against human 5-hydroxytryptamine 2C receptor [INI isoforms] using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 260.38, ALogP 3.25, HBA 3, HBD 1, PSA 28.4, QED 0.86
Compound (SMILES): CCCCn1cc(CCN(C)C)c2c(OP(=O)(O)O)cccc21
InChIKey: NVAOXOUHEUIPDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition constant against human 5-hydroxytryptamine 2C receptor [INI isoforms] using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 340.36, ALogP 3.02, HBA 4, HBD 2, PSA 74.93, QED 0.72
Compound (SMILES): CN(C)CCc1c[nH]c2cc(O)ccc12
InChIKey: WUQMRWPLIMXBDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition constant against human 5-hydroxytryptamine 2C receptor [INI isoforms] using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 204.27, ALogP 1.98, HBA 2, HBD 2, PSA 39.26, QED 0.8
Compound (SMILES): CN(C)CCc1c[nH]c2cccc(F)c12
InChIKey: ISJZKVWGUWBUFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition constant against human 5-hydroxytryptamine 2C receptor [INI isoforms] using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 206.26, ALogP 2.41, HBA 1, HBD 1, PSA 19.03, QED 0.82
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: BQYPKXDCTROOHB-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor assessed as inhibition of forskolin-stimulated cAMP accumulation after 4 hrs
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 532.04, ALogP 3.75, HBA 6, HBD 1, PSA 114.45, QED 0.5
Compound (SMILES): CN1CCN(CCc2c[nH]c3cccc(O)c23)CC1
InChIKey: OOWKQSMXJCKWOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition constant against human 5-hydroxytryptamine 2C receptor [INI isoforms] using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 259.35, ALogP 1.66, HBA 3, HBD 2, PSA 42.5, QED 0.88
Compound (SMILES): CN(C)Cc1c[nH]c2cccc(O)c12
InChIKey: YJJMKVPZBCHYHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition constant against human 5-hydroxytryptamine 2C receptor [INI isoforms] using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 190.25, ALogP 1.94, HBA 2, HBD 2, PSA 39.26, QED 0.76
Compound (SMILES): CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12
InChIKey: QVDSEJDULKLHCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin) expressed in HEK293 cells assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 284.25, ALogP 1.74, HBA 3, HBD 3, PSA 85.79, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: OHOWSYIKESXDMN-WMQZXSDYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin)
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 2899.39
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1
InChIKey: ZZFIFEVVRSMBSF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 455.6, ALogP 4.6, HBA 4, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1
InChIKey: XRZTZWCPHAJWJQ-OZXSUGGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Negative logarithm of the molar concentration required to produce 50% of the maximum effect in mu receptor from mouse vas deferens (MVD)
Measurement: EC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 497.6, ALogP 3.03, HBA 5, HBD 4, PSA 124.34, QED 0.33
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibitory activity against pig brain NAD glycohydrolase (NADase) by radiochemical Nicotinamide release assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCCC3C(N)=O
InChIKey: KQWPYXBWZWLRMZ-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibitory activity against pig brain NAD glycohydrolase (NADase) by radiochemical Nicotinamide release assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.29, ALogP 2.38, HBA 1, HBD 2, PSA 58.88, QED 0.77
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccccc21
InChIKey: YMLOFDJHJSQCSN-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibitory activity against pig brain NAD glycohydrolase (NADase) by radiochemical Nicotinamide release assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.27, ALogP 2.07, HBA 1, HBD 2, PSA 58.88, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: OJZXUFDBDMQATJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2short receptor expressed in CHO cells after 60 mins
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 443.59, ALogP 4.69, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ZXPDGTGMZKIESV-WRJDECPYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide from mouse A3A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 3.46 nM (pChEMBL 8.460000038146973)
Descriptors: MW 406.87, ALogP 0.86, HBA 8, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(F)c3)c1C2
InChIKey: ZDNURMVOKAERHZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against EGFR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.34, ALogP 3.88, HBA 4, HBD 2, PSA 59.17, QED 0.6
Compound (SMILES): CCN(CC)C(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: MHHOOEQCZIIIGO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.82, ALogP 4.11, HBA 1, HBD 1, PSA 36.1, QED 0.91
Compound (SMILES): NC(=O)CNC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: ZAAGFGBXXRJPBY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.77, ALogP 1.84, HBA 2, HBD 3, PSA 87.98, QED 0.81
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: JLCLIYUCWWGCAB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.3, ALogP 2.28, HBA 6, HBD 1, PSA 97.85, QED 0.69
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12
InChIKey: TWVYNPULGKGJOS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]L-783483 from human PPAR alpha by SPA assay
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 476.45, ALogP 5.69, HBA 6, HBD 1, PSA 86.72, QED 0.3
Compound (SMILES): NC(=O)C1CCCC2c3cc(Cl)ccc3NC12
InChIKey: NYORQUCSPQVLTE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT3 (unknown origin)
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 250.73, ALogP 2.5, HBA 2, HBD 2, PSA 55.12, QED 0.8
Compound (SMILES): NC(=O)C1CCCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: ABIVOOWWGYJNLV-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibitory activity against pig brain NAD glycohydrolase (NADase) by radiochemical Nicotinamide release assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.74, ALogP 3.12, HBA 1, HBD 2, PSA 58.88, QED 0.76
Compound (SMILES): CCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: HXBKPYIEQLLNBK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 310.44, ALogP 5.95, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CCCCOCCOc1nc(-c2ccc(C(=O)O)c(F)c2)sc1C
InChIKey: HSAOETBFVAWNRP-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at RARbeta2 expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 353.42, ALogP 4.15, HBA 5, HBD 1, PSA 68.65, QED 0.69
Compound (SMILES): O=C(CC1Sc2ccccc2NC1=O)Nc1cccc(C(=O)O)c1
InChIKey: ZPEIYPUOQMCHAO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.38, ALogP 2.83, HBA 4, HBD 3, PSA 95.5, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccccc1
InChIKey: WXVLIIDDWFGYCV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.25, ALogP 2.64, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCc1nc(O)c(CCCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: KHLLDLLKRUGXCV-FHRQCFKPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of deltorphin-II from delta opioid receptor in mouse vas deferens
Measurement: Kd = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 939.17, ALogP 4.67, HBA 11, HBD 7, PSA 237.33, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCc1nc(C)c(CCCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1O
InChIKey: CHKFIUAMEUVMNR-FHRQCFKPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonistic activity at mu opioid receptor in myenteric plexus longitudinal muscle of guinea pig ileum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 939.17, ALogP 4.67, HBA 11, HBD 7, PSA 237.33, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2CC1C(=O)NCCCCCCNC(=O)C1Cc2ccccc2CN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)N(C)C)N(C)C
InChIKey: WQLMNYRHCQXDKA-QYXCYUBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of endomorphin-2 from mu opioid receptor in guinea pig ileum
Measurement: Kd = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 873.15, ALogP 5.68, HBA 8, HBD 4, PSA 145.76, QED 0.1
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2CC1C(=O)NCCCc1nc(O)c(CCCNC(=O)C2Cc3ccccc3CN2C(=O)[C@H](Cc2c(C)cc(O)cc2C)N(C)C)nc1C)N(C)C
InChIKey: GDJAYRWKBABTAT-VRNAFJHGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of deltorphin-II from delta opioid receptor in mouse vas deferens
Measurement: Kd = 0.03802 nM (pChEMBL 10.420000076293945)
Descriptors: MW 981.25, ALogP 5.49, HBA 11, HBD 5, PSA 191.77, QED 0.07
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCc1nc(O)c(CCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: QSLVDGURDXVNRV-OYVXWBFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonistic activity at mu opioid receptor in myenteric plexus longitudinal muscle of guinea pig ileum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 925.14, ALogP 4.28, HBA 11, HBD 7, PSA 237.33, QED 0.07
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCNC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: JSRJJBASKHLXAZ-YZNAZWRISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of deltorphin-II from delta opioid receptor in mouse vas deferens
Measurement: Kd = 0.0309 nM (pChEMBL 10.510000228881836)
Descriptors: MW 788.99, ALogP 3.69, HBA 8, HBD 6, PSA 191.32, QED 0.11
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCCCNC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: VJIXEMXKNBJTQB-GCGBLBKRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of deltorphin-II from delta opioid receptor in mouse vas deferens
Measurement: Kd = 0.02399 nM (pChEMBL 10.619999885559082)
Descriptors: MW 817.04, ALogP 4.47, HBA 8, HBD 6, PSA 191.32, QED 0.09
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCCCCCCCNC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: WGSCXEFFOVZNEM-QCSGVJIWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of deltorphin-II from delta opioid receptor in mouse vas deferens
Measurement: Kd = 0.01072 nM (pChEMBL 10.970000267028809)
Descriptors: MW 873.15, ALogP 6.03, HBA 8, HBD 6, PSA 191.32, QED 0.06
Compound (SMILES): CC(C)Cn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: MLWAJOFPYWTUTE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.47, ALogP 2.26, HBA 6, HBD 3, PSA 131.49, QED 0.59
Compound (SMILES): CCSc1nnc(N2C(=O)c3ccc(C(=O)c4ccc(C(=O)O)cc4)cc3C2=O)s1
InChIKey: GMWVRNOUXHNKPN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 439.47, ALogP 3.38, HBA 8, HBD 1, PSA 117.53, QED 0.27
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCN4C5CCC4[C@@H](C(=O)OC)[C@@H](c4ccc(Cl)c(Cl)c4)C5)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: WYURUVQXJTWRLS-QEJKBDCMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-hydroxy[3H]tryptamine uptake at human SERT expressed in African green monkey COS7 cells incubated for 10 mins prior to radioligand addition measured after 5 mins by scintillation counting analysis
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1011.1
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory effect on transwell chemotaxis induced by 1 nM MIP-1alpha in mouse pre-B cells transfected with human CCR1
Measurement: IC50 = 9.97 nM (pChEMBL 8)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1O
InChIKey: MWWUYGQSKNGHMI-BQYQJAHWSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 288.33, ALogP 2.51, HBA 4, HBD 3, PSA 74.5, QED 0.46
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc2C1=O
InChIKey: ZQDAIIUFJKGWON-LBPRGKRZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase 8 using Ac-IETD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.42, ALogP 1.45, HBA 6, HBD 1, PSA 105.67, QED 0.78
Compound (SMILES): CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)ccc21
InChIKey: HLQVEUCDTUXVLS-ZDUSSCGKSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase 8 using Ac-IETD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.44, ALogP 1.47, HBA 6, HBD 0, PSA 96.88, QED 0.7
Compound (SMILES): CSc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cccnc4)ccc32)cc1
InChIKey: IZQMNYSMAWSYDA-IBGZPJMESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase 8 using Ac-IETD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 523.64, ALogP 3.77, HBA 7, HBD 0, PSA 96.88, QED 0.33
Compound (SMILES): NS(=O)(=O)C(F)(F)c1ccccc1
InChIKey: MISDUXOMBAGVQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine carbonic anhydrase 2
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 207.2, ALogP 1.02, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): CN(C)CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C2CCC1CN(Cc1ccc(F)cc1)C2
InChIKey: PANTVKZNEGNKCZ-WUXMJOGZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory effect on transwell chemotaxis induced by 1 nM MIP-1alpha in mouse pre-B cells transfected with human CCR1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 485, ALogP 3.87, HBA 4, HBD 1, PSA 55.89, QED 0.61
Compound (SMILES): NS(=O)(=O)Cc1ccccc1
InChIKey: ABOYDMHGKWRPFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine carbonic anhydrase 2
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 171.22, ALogP 0.48, HBA 2, HBD 1, PSA 60.16, QED 0.7
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: IFZWBMQGMKRQEH-IBGZPJMESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase 8 using Ac-IETD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.53, ALogP 3.18, HBA 6, HBD 0, PSA 96.88, QED 0.47
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccncc3)cc2C1=O
InChIKey: QKPDRLZDNXVLDS-LBPRGKRZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase 8 using Ac-IETD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.42, ALogP 1.45, HBA 6, HBD 1, PSA 105.67, QED 0.78
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: PCWDXECMTMSSCD-IBGZPJMESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase 8 using Ac-IETD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.54, ALogP 3.04, HBA 6, HBD 0, PSA 96.88, QED 0.49
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCc1nc(O)c(CCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: OOTASVYBVWGNJP-KJLUANBESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of deltorphin-II from delta opioid receptor in mouse vas deferens
Measurement: Kd = 0.01862 nM (pChEMBL 10.729999542236328)
Descriptors: MW 897.09, ALogP 3.5, HBA 11, HBD 7, PSA 237.33, QED 0.09
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)nc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: UITSDZFHHJSHNP-KRWDZBQOSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase 8 using Ac-IETD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.51, ALogP 2.79, HBA 6, HBD 0, PSA 96.88, QED 0.38
Compound (SMILES): O=C1C(=O)N(Cc2ccnc(F)c2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: RYWKNTKVPRMYNJ-KRWDZBQOSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase 8 using Ac-IETD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.51, ALogP 2.79, HBA 6, HBD 0, PSA 96.88, QED 0.38
Compound (SMILES): O=C1C(=O)N(Cc2cccc(F)n2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: CHBXPPLGXKEWKQ-KRWDZBQOSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase 8 using Ac-IETD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.51, ALogP 2.79, HBA 6, HBD 0, PSA 96.88, QED 0.38
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCc1nc(O)c(CCCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: NATWHSVYZBCLOS-OYVXWBFTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of deltorphin-II from delta opioid receptor in mouse vas deferens
Measurement: Kd = 0.02754 nM (pChEMBL 10.5600004196167)
Descriptors: MW 925.14, ALogP 4.28, HBA 11, HBD 7, PSA 237.33, QED 0.07
Compound (SMILES): CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIKey: LLCRBOWRJOUJAE-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human cathepsin L expressed in HepG2 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 411.55, ALogP 2.29, HBA 5, HBD 2, PSA 88.47, QED 0.67
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1ccc(Cl)cc1NC(N)=O
InChIKey: SMUIBVXQXIDYSQ-FUVBFXSKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory effect on transwell chemotaxis induced by 1 nM MIP-1alpha in mouse pre-B cells transfected with human CCR1
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 430.91, ALogP 3.72, HBA 3, HBD 2, PSA 78.67, QED 0.71
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(NC(C)=O)cc1Cl
InChIKey: JKAIKDYLOFOXMP-YXMGTMDOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory effect on transwell chemotaxis induced by 1 nM MIP-1alpha in mouse pre-B cells transfected with human CCR1
Measurement: IC50 = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 459.95, ALogP 4.19, HBA 4, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: YWQWKRXOIHRTEL-QMMMGPOBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 241.29, ALogP 0.93, HBA 4, HBD 2, PSA 91.22, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: OHPJKVGJQUYVFQ-VIFPVBQESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 255.32, ALogP 1.18, HBA 4, HBD 2, PSA 91.22, QED 0.74
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCOCC4)n3)cc2)CCCCC1
InChIKey: TYJLGELUBBAGKK-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human cathepsin L expressed in HepG2 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.57, ALogP 2.72, HBA 7, HBD 2, PSA 107.35, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)C(=O)NCC#N
InChIKey: PRZCFALVGKVVPB-AWEZNQCLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 317.39, ALogP 2.15, HBA 4, HBD 2, PSA 91.22, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)NCC#N
InChIKey: OWYLKQJCVBXMAC-AWEZNQCLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 333.39, ALogP 1.74, HBA 5, HBD 2, PSA 100.45, QED 0.74
Compound (SMILES): CN(CC#N)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: KUTGRNFRYAFFRV-AWEZNQCLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 317.39, ALogP 2.1, HBA 4, HBD 1, PSA 82.43, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cccc(-c2ccccc2)c1)C(=O)NCC#N
InChIKey: XQLNGZGAQZEDSJ-IBGZPJMESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 379.46, ALogP 3.43, HBA 4, HBD 2, PSA 91.22, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)NCC#N
InChIKey: OYGWLRRBJCSNDB-CYBMUJFWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 303.36, ALogP 1.76, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(N3CCOCC3)cc2)CCCCC1
InChIKey: VPDSKJMUTGIXQJ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human cathepsin L expressed in HepG2 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.45, ALogP 1.6, HBA 5, HBD 2, PSA 94.46, QED 0.77
Compound (SMILES): N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1
InChIKey: SOFNUHHKAHJEAL-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human cathepsin L expressed in HepG2 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 313.4, ALogP 2.4, HBA 3, HBD 2, PSA 81.99, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CC1CC1)C(=O)NCC#N
InChIKey: NXNCZITVMGICJG-JTQLQIEISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 267.33, ALogP 1.32, HBA 4, HBD 2, PSA 91.22, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC#N
InChIKey: ZMDCVKGQECBOGN-ZDUSSCGKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 319.36, ALogP 1.47, HBA 5, HBD 3, PSA 111.45, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N
InChIKey: ITHLBMBCVIAAIX-LBPRGKRZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 245.28, ALogP 0.37, HBA 3, HBD 2, PSA 81.99, QED 0.74
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: WEIUVZVWLANUJJ-INIZCTEOSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Phe-Arg-pNA substrate by spectrophotometry
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 307.35, ALogP 1.67, HBA 3, HBD 2, PSA 81.99, QED 0.8
Compound (SMILES): CCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: PBHMIOPVNIIFHR-VIFPVBQESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 255.32, ALogP 1.32, HBA 4, HBD 2, PSA 91.22, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: OMQSGXGRANQGLE-JTQLQIEISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 269.35, ALogP 1.57, HBA 4, HBD 2, PSA 91.22, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N
InChIKey: UFXQLUZNMRVTPU-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 303.36, ALogP 1.97, HBA 4, HBD 2, PSA 91.22, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCC#N
InChIKey: LBPWPYULLFYAQF-ZDUSSCGKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 321.35, ALogP 1.9, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DWFFMEGYLGKXHE-QFIPXVFZSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-Phe-Arg-pNA substrate by spectrophotometry
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 383.45, ALogP 3.33, HBA 3, HBD 2, PSA 81.99, QED 0.61
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cccnc4)ccc32)cc1
InChIKey: XDHJBIYJRNFDKS-IBGZPJMESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase 8 using Ac-IETD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 507.57, ALogP 3.05, HBA 7, HBD 0, PSA 106.11, QED 0.43