lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(Nc2cc(C(C)C)c(C(=O)NCC3CCOCC3)cn2)c1
InChIKey: QWIFCKKBFJGTGR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.49, ALogP 4.41, HBA 4, HBD 2, PSA 63.25, QED 0.79
Compound (SMILES): CC(C)c1cc(Nc2cccc(C#N)c2)ncc1C(=O)NCC1CCOCC1
InChIKey: PRLBXPYPLSZEJV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 378.48, ALogP 3.98, HBA 5, HBD 2, PSA 87.04, QED 0.79
Compound (SMILES): CC(C)c1cc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1
InChIKey: YIJJJJWZXATIQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 422.36, ALogP 5.41, HBA 4, HBD 2, PSA 63.25, QED 0.65
Compound (SMILES): O=C(Cn1c(=O)n2c3c(cccc31)NC(=O)C2)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: GBWOCGOAAVZWMQ-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpressing RAMP1 assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 480.48, ALogP 1.78, HBA 7, HBD 3, PSA 127.12, QED 0.41
Compound (SMILES): Cc1cc2c3c(c1)n(CC(=O)Nc1ccc4c(c1)C[C@]1(C4)C(=O)NC(=O)N1C)c(=O)n3CC(=O)N2
InChIKey: UIJJWQFJVGLSOH-XMMPIXPASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells coexpressing RAMP1
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 474.48, ALogP 0.72, HBA 7, HBD 3, PSA 134.54, QED 0.48
Compound (SMILES): CN1CC(C)(NC(=O)Nc2nc(C(C)(C)C)cs2)C(CN2CCC[C@@H](Cc3ccc(F)cc3)C2)OC1=O
InChIKey: UKCCRJLNYAYHBT-JIUXCQJLSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3 receptor
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 531.7, ALogP 4.87, HBA 6, HBD 2, PSA 86.8, QED 0.56
Compound (SMILES): CCN(CCCc1ccc(F)cc1)CC1OC(=O)N(C)CC1(C)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: JPDQWWXKNYFGDS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3 receptor
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 538.63, ALogP 3.3, HBA 8, HBD 2, PSA 117.51, QED 0.41
Compound (SMILES): C/C=C/CC(=N)NCCC[C@H](N)C(=O)O
InChIKey: JUSNBVJTFYDFKR-SGJFDWMWSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of human DDAH1 by plate-reader assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 213.28, ALogP 0.71, HBA 3, HBD 4, PSA 99.2, QED 0.22
Compound (SMILES): CCC(=N)NCCC[C@H](N)C(=O)O
InChIKey: ZYIBCZWVLDODOL-LURJTMIESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 187.24, ALogP 0.16, HBA 3, HBD 4, PSA 99.2, QED 0.27
Compound (SMILES): C#CCNC(=N)NCCC[C@H](N)C(=O)O
InChIKey: IAYULXZCALADJD-ZETCQYMHSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of human DDAH1 by plate-reader assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 212.25, ALogP -1.07, HBA 3, HBD 5, PSA 111.23, QED 0.17
Compound (SMILES): COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCN(C)CC3)cc2)ccc1OCC(C)C
InChIKey: APARDBNFWVLXJI-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human cloned B1 receptor expressed in african green monkey COS7 cells by calcium mobilization assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 643.25, ALogP 4.64, HBA 7, HBD 1, PSA 91.42, QED 0.27
Compound (SMILES): CC(C)COc1ccc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cl
InChIKey: OWZSLAFZHOVBMI-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human cloned B1 receptor expressed in african green monkey COS7 cells by calcium mobilization assay
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 647.67, ALogP 5.28, HBA 6, HBD 1, PSA 82.19, QED 0.27
Compound (SMILES): COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCCCC3)cc2)ccc1OCC(C)C
InChIKey: AGKIJDSUCAPQKZ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human cloned B1 receptor expressed in african green monkey COS7 cells by calcium mobilization assay
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 628.24, ALogP 5.88, HBA 6, HBD 1, PSA 88.18, QED 0.24
Compound (SMILES): COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN(C)C)cc2)ccc1OCC(C)C
InChIKey: IVOCBCRJEHMKTP-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human cloned B1 receptor expressed in african green monkey COS7 cells by calcium mobilization assay
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 588.17, ALogP 4.95, HBA 6, HBD 1, PSA 88.18, QED 0.29
Compound (SMILES): COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCOCC3)cc2)ccc1OCC(C)C
InChIKey: SLFXCPQWBOKOHY-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human cloned B1 receptor expressed in african green monkey COS7 cells by calcium mobilization assay
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 630.21, ALogP 4.72, HBA 7, HBD 1, PSA 97.41, QED 0.28
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1Cl
InChIKey: DJNOSUSXPUIIRD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in human A549 cells assessed as transcriptional activity by MMTV luciferase reporter gene assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 527.91, ALogP 3.43, HBA 6, HBD 3, PSA 113.48, QED 0.39
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1F
InChIKey: YRQHAHHQNLWCGW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in human A549 cells assessed as transcriptional activity by MMTV luciferase reporter gene assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 511.45, ALogP 2.92, HBA 6, HBD 3, PSA 113.48, QED 0.4
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1S(C)(=O)=O
InChIKey: ONRDKYMCESZKKF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in human A549 cells assessed as transcriptional activity by MMTV luciferase reporter gene assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 571.55, ALogP 2.18, HBA 8, HBD 3, PSA 147.62, QED 0.33
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl
InChIKey: LKQMULLPLYLIGW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in human A549 cells assessed as transcriptional activity by MMTV luciferase reporter gene assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 562.35, ALogP 4.09, HBA 6, HBD 3, PSA 113.48, QED 0.36
Compound (SMILES): O=C(COc1cccc2[nH]cc(Cc3ccc4ccccc4c3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: ZKRVRUMMSNRCPN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 545.47, ALogP 6.16, HBA 5, HBD 2, PSA 88.26, QED 0.26
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)c2c[nH]c3cccc(OCC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)c23)c1
InChIKey: WVWCGQGSTLMSMY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 605.5, ALogP 4.27, HBA 9, HBD 2, PSA 140.86, QED 0.29
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3nc4ccccc4s3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: QZAYLNWWEKTAJU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 602.52, ALogP 4.86, HBA 9, HBD 2, PSA 135.29, QED 0.27
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccc(F)cc3Cl)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: YZWNLJXFCYAESP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 597.88, ALogP 5.05, HBA 7, HBD 2, PSA 122.4, QED 0.29
Compound (SMILES): c1cncc(N2C[C@H]3CCNC[C@H]32)c1
InChIKey: NHOKDBHEVHBXTJ-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2C[C@H]3CCNC[C@H]32)cn1
InChIKey: OSOHWFWLNDUPPP-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 223.71, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Clc1cc(N2C[C@H]3CCNC[C@H]32)cnc1Cl
InChIKey: VXCWOKWPZDBULP-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 258.15, ALogP 2.19, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): N#Cc1cncc(N2C[C@@H]3CCNC[C@@H]32)c1
InChIKey: YKOUMOZMCMIKMG-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 214.27, ALogP 0.75, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): Cc1cc(N2C[C@H]3CCNC[C@H]32)cnc1Cl
InChIKey: UXNFBEZSLURUHM-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 237.73, ALogP 1.84, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): COc1ccccc1C(=O)Nc1cc(Cl)ccc1O
InChIKey: CIJVRWOHLBHSJS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.71, ALogP 3.31, HBA 3, HBD 2, PSA 58.56, QED 0.85
Compound (SMILES): Oc1ccccc1Cn1nnc2ccccc21
InChIKey: CFXOATFGYAMSIQ-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 225.25, ALogP 2.19, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): CC(C)c1cc(Nc2ccc(C#N)c(Cl)c2)ncc1C(=O)NCC1CCOCC1
InChIKey: GRYNLFCOZHYEPP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 412.92, ALogP 4.63, HBA 5, HBD 2, PSA 87.04, QED 0.72
Compound (SMILES): CC(C)COc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1[N+](=O)[O-]
InChIKey: GJUQULNTUDILRT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 339.36, ALogP 3.48, HBA 6, HBD 1, PSA 106.83, QED 0.54
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(OCC(C)C)c(C#N)c3)n[nH]2)ccn1
InChIKey: UDOYYHXXBQEVAJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 333.4, ALogP 3.75, HBA 5, HBD 1, PSA 87.48, QED 0.77
Compound (SMILES): CCOC(=O)c1cc(-c2nc(-c3ccnc(C)c3)n[nH]2)ccc1OCC(C)C
InChIKey: OJEOZWFDBFCDSG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.45, ALogP 4.05, HBA 6, HBD 1, PSA 89.99, QED 0.62
Compound (SMILES): Cc1cc(-c2n[nH]c(-c3ccc(O)c(C#N)c3)n2)ccn1
InChIKey: CWQCHYYZXDLHDT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 277.29, ALogP 2.42, HBA 5, HBD 2, PSA 98.48, QED 0.75
Compound (SMILES): COCCOCCOc1ccc(-c2nc(-c3ccnc(C)c3)n[nH]2)cc1C#N
InChIKey: XZGPWOPYSAJTIB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 379.42, ALogP 2.76, HBA 7, HBD 1, PSA 105.94, QED 0.57
Compound (SMILES): CCCCOCCOCCOc1ccc(-c2nc(-c3ccnc(C)c3)n[nH]2)cc1C#N
InChIKey: SHHGIDGANXEHNK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 421.5, ALogP 3.93, HBA 7, HBD 1, PSA 105.94, QED 0.44
Compound (SMILES): Cc1cc(-c2n[nH]c(-c3ccc(OCCOCCOCCCl)c(C#N)c3)n2)ccn1
InChIKey: UUDPYLGOWACYPG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 427.89, ALogP 3.36, HBA 7, HBD 1, PSA 105.94, QED 0.37
Compound (SMILES): Cc1cc(-c2n[nH]c(-c3ccc(OCC4COC(C)(C)O4)c(C#N)c3)n2)ccn1
InChIKey: FCMPZTIURZMRLQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 391.43, ALogP 3.24, HBA 7, HBD 1, PSA 105.94, QED 0.71
Compound (SMILES): CC(C)=CCN1CC[C@@]2(C)c3cc(C(N)=O)ccc3C[C@@H]1[C@@H]2C
InChIKey: ASEDTRKYKLTHTA-BOUXLOLZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 312.46, ALogP 3.28, HBA 2, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(C(N)=O)cc3[C@@]1(C)CCN2C[C@H]1CCCO1
InChIKey: OWRBBFHZDDJXIW-GNYRAKODSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 form kappa opioid receptor in guinea pig brain
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 328.46, ALogP 2.49, HBA 3, HBD 1, PSA 55.56, QED 0.93
Compound (SMILES): CC1C2C(=O)c3ccc(C(N)=O)cc3C1(C)CCN2CC1CC1
InChIKey: UZBPHRWPBOWFLU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 form kappa opioid receptor in guinea pig brain
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 312.41, ALogP 2.36, HBA 3, HBD 1, PSA 63.4, QED 0.93
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JLVNEHKORQFVQJ-SBCNTATESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory concentration was determined against delta-opioid receptor using [3H]- DPDPE radioligand
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 343.42, ALogP 1.32, HBA 5, HBD 3, PSA 73.16, QED 0.76
Compound (SMILES): NC(=O)c1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: YQOPEESTHCLTGK-MXUFIIGOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 370.45, ALogP 0.71, HBA 5, HBD 3, PSA 96.02, QED 0.73
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1F
InChIKey: PEUFWNJXEBOKMU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in human A549 cells assessed as transcriptional activity by MMTV luciferase reporter gene assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 529.44, ALogP 3.06, HBA 6, HBD 3, PSA 113.48, QED 0.39
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(C(N)=O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: PNSGSIISNKYAEX-XUTBCECSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human cloned mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 494.68, ALogP 3.81, HBA 5, HBD 2, PSA 85.02, QED 0.65
Compound (SMILES): NC(=O)c1ccc2c3c1O[C@H]1C4NC5C(C[C@@]6(O)[C@H]7Cc8ccc(C(N)=O)c9c8[C@@]6(CCN7CC6CC6)[C@H]5O9)C4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JVDIYRCPKNTHHT-XZJIIBJCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 719.88, ALogP 1.51, HBA 9, HBD 5, PSA 163.61, QED 0.3
Compound (SMILES): CN(C)C[C@H]1CCCC[C@]1(O)c1cccc(C(N)=O)c1
InChIKey: HMYGNTXDYGVULQ-ZBFHGGJFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CHO cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 276.38, ALogP 1.72, HBA 3, HBD 2, PSA 66.56, QED 0.88
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccc4ccccc4c3)c12)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: GONZRFSQWYMFFJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 524.57, ALogP 5.63, HBA 5, HBD 2, PSA 88.26, QED 0.29
Compound (SMILES): Cc1cc(C(=O)N(c2ccccc2)C2CCCCC2)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1
InChIKey: AYRPCROHAVCMHQ-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of GST fused Bcl-xL binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 518.66, ALogP 6.36, HBA 4, HBD 0, PSA 58.44, QED 0.31
Compound (SMILES): Cc1cc(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1
InChIKey: GTQPMXUXXJDUHK-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of GST fused Bcl-xL binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 512.61, ALogP 6.36, HBA 4, HBD 0, PSA 58.44, QED 0.28
Compound (SMILES): Cc1cc(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CN
InChIKey: WXEKNTLHAOLXLP-LJAQVGFWSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of GST fused Bcl-xL binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 11360 nM (pChEMBL 4.949999809265137)
Descriptors: MW 541.66, ALogP 5.69, HBA 5, HBD 1, PSA 84.46, QED 0.3
Compound (SMILES): COC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)cc1C
InChIKey: AVAAPAOVVKDHIA-PMERELPUSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of GST fused Bcl-xL binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 556.67, ALogP 6.37, HBA 5, HBD 0, PSA 67.67, QED 0.23
Compound (SMILES): CC(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)cc1C
InChIKey: FPIRBGHECAJMHS-HKBQPEDESA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of GST fused Bcl-xL binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 9690 nM (pChEMBL 5.010000228881836)
Descriptors: MW 583.69, ALogP 5.86, HBA 5, HBD 1, PSA 87.54, QED 0.26
Compound (SMILES): CCOC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)cc1C
InChIKey: ZXTIICGPERGQGI-XIFFEERXSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of GST fused Bcl-xL binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 584.68, ALogP 6.29, HBA 6, HBD 0, PSA 84.74, QED 0.21
Compound (SMILES): COC(=O)C[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)cc1C
InChIKey: CUIQYYXLEMZWRC-PMERELPUSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of GST fused Bcl-xL binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 584.68, ALogP 6.29, HBA 6, HBD 0, PSA 84.74, QED 0.21
Compound (SMILES): Cc1cc(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CN(C)C
InChIKey: KIRNMAGSVAWHCO-HKBQPEDESA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of GST fused Bcl-xL binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 569.71, ALogP 6.29, HBA 5, HBD 0, PSA 61.68, QED 0.23
Compound (SMILES): CNC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)cc1C
InChIKey: SMWBVXOIQBMPKQ-PMERELPUSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of GST fused Bcl-xL binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 12630 nM (pChEMBL 4.900000095367432)
Descriptors: MW 555.68, ALogP 5.95, HBA 5, HBD 1, PSA 70.47, QED 0.27
Compound (SMILES): COc1ccccc1S(=O)(=O)c1c[nH]c2cccc(OCC(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)c12
InChIKey: KIVQBKIURIQDPH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 575.47, ALogP 4.26, HBA 8, HBD 2, PSA 131.63, QED 0.32
Compound (SMILES): CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccccc2C(=O)N2CCc3ccccc3C2)n1
InChIKey: FMDKBLIVRUNPCH-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 472.63, ALogP 5.42, HBA 4, HBD 0, PSA 58.44, QED 0.42
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl
InChIKey: CAKOCBPHBFPMRS-DEOSSOPVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 537.1, ALogP 5.44, HBA 5, HBD 1, PSA 78.67, QED 0.37
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(N)cc2C(=O)N2Cc3ccccc3C[C@H]2CN)c(C)c1Cl
InChIKey: LYJGXWXIUMTCJM-DEOSSOPVSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of GST fused Bcl-xL binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 551.14, ALogP 4.98, HBA 6, HBD 2, PSA 110.48, QED 0.35
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(NC(=O)COc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN)c(C)c1Cl
InChIKey: ZVGFUPSZBYCCIH-PMERELPUSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of GST fused Bcl-xL binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 685.27, ALogP 6.42, HBA 7, HBD 2, PSA 122.79, QED 0.16
Compound (SMILES): CNC(=O)OCCC(C)N(C)C
InChIKey: VEDPMPOSMIIBBR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 174.24, ALogP 0.68, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(OCC(C)C)c([N+](=O)[O-])c3)n[nH]2)ccn1
InChIKey: JFWHHTICZZBWDL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.38, ALogP 3.79, HBA 6, HBD 1, PSA 106.83, QED 0.53
Compound (SMILES): CC(C)COc1ccc(-c2nc(-c3ccnc(Cl)c3)n[nH]2)cc1[N+](=O)[O-]
InChIKey: NZWIZGDFGDJSAD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 373.8, ALogP 4.13, HBA 6, HBD 1, PSA 106.83, QED 0.4
Compound (SMILES): Cc1cc(-c2n[nH]c(-c3ccc(OCCO)c(C#N)c3)n2)ccn1
InChIKey: CBMCJESNWHOAMA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.34, ALogP 2.08, HBA 6, HBD 2, PSA 107.71, QED 0.74
Compound (SMILES): COCCOc1ccc(-c2nc(-c3ccnc(C)c3)n[nH]2)cc1C#N
InChIKey: RMVTUWYVZAEPCE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 335.37, ALogP 2.74, HBA 6, HBD 1, PSA 96.71, QED 0.7
Compound (SMILES): COCOc1ccc(-c2nc(-c3ccnc(C)c3)n[nH]2)cc1C#N
InChIKey: WCVUBCRVTXXSFI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 321.34, ALogP 2.7, HBA 6, HBD 1, PSA 96.71, QED 0.73
Compound (SMILES): COCCOCOc1ccc(-c2nc(-c3ccnc(C)c3)n[nH]2)cc1C#N
InChIKey: WABKDMUUPNILOR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: EC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 365.39, ALogP 2.71, HBA 7, HBD 1, PSA 105.94, QED 0.48
Compound (SMILES): CCC12CCN(CC3CC3)C(C(=O)c3ccc(C(N)=O)cc31)C2C
InChIKey: NBEPKKBOGWVFFT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 form kappa opioid receptor in guinea pig brain
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 326.44, ALogP 2.75, HBA 3, HBD 1, PSA 63.4, QED 0.93
Compound (SMILES): CN1CC[C@]23c4c5ccc(C(N)=O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: IBOHPBGICFUISW-UAXVXCKYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 form kappa opioid receptor in guinea pig brain
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 312.37, ALogP 0.59, HBA 4, HBD 2, PSA 75.79, QED 0.74
Compound (SMILES): CC1C2Cc3ccc(C(N)=O)cc3C1(C)CCN2C
InChIKey: QQRJMFPSTOYARH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CHO cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 258.36, ALogP 1.94, HBA 2, HBD 1, PSA 46.33, QED 0.84
Compound (SMILES): CC1C2Cc3ccc(C(N)=O)cc3C1(C)CCN2CCc1ccccc1
InChIKey: RUMQBVLWLNKHTD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 348.49, ALogP 3.55, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(C(N)=O)cc3[C@@]1(C)CCN2C[C@@H]1CCCO1
InChIKey: OWRBBFHZDDJXIW-BPODSCFKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 form kappa opioid receptor in guinea pig brain
Measurement: Ki = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 328.46, ALogP 2.49, HBA 3, HBD 1, PSA 55.56, QED 0.93
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@H]1CCCO1
InChIKey: NLKLXMMOJZHSCB-OLQIXAPSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 form kappa opioid receptor in guinea pig brain
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 301.43, ALogP 3.1, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): NC(=O)c1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIKey: OUOLOWFYQLLGNP-BAGYTPMASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 354.49, ALogP 2.76, HBA 3, HBD 2, PSA 66.56, QED 0.88
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(C(N)=O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: NMCHQXWAEXPBIO-PEFDPPPMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 354.41, ALogP 0.69, HBA 5, HBD 2, PSA 92.86, QED 0.78
Compound (SMILES): NC(=O)c1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: YQOPEESTHCLTGK-JBJCYXPGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 370.45, ALogP 0.71, HBA 5, HBD 3, PSA 96.02, QED 0.73
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(C(N)=O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: VTWNPJUAXNDVSF-JJJJLYANSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CHO cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 366.46, ALogP 1.91, HBA 4, HBD 2, PSA 75.79, QED 0.8
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(C(N)=O)c4O[C@@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: UHTVVDCKOSRQTI-LIHGBGNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 338.41, ALogP 1.15, HBA 4, HBD 2, PSA 75.79, QED 0.81
Compound (SMILES): Cc1cc(C(=O)N2CCc3ccccc3C2)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1
InChIKey: XFZHZEHMVPIRKP-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of GST fused Bcl-xL binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 476.58, ALogP 4.58, HBA 4, HBD 0, PSA 58.44, QED 0.44
Compound (SMILES): Cc1cc(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1C
InChIKey: DJDZWMABYCHMDB-XMMPIXPASA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of GST fused Bcl-xL binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 526.64, ALogP 6.75, HBA 4, HBD 0, PSA 58.44, QED 0.25
Compound (SMILES): Cc1c(Br)c(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CO
InChIKey: WMVUQWDTVUNQBN-NDEPHWFRSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of GST fused Bcl-xL binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 621.54, ALogP 6.48, HBA 5, HBD 1, PSA 78.67, QED 0.24
Compound (SMILES): Cc1c(Cl)c(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CO
InChIKey: ITMKSGOOPACEDG-NDEPHWFRSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of GST fused Bcl-xL binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 577.08, ALogP 6.37, HBA 5, HBD 1, PSA 78.67, QED 0.25
Compound (SMILES): Cc1c(Cl)c(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CN
InChIKey: MLZCQGFPFQDFLC-NDEPHWFRSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of GST fused Bcl-xL binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 576.1, ALogP 6.34, HBA 5, HBD 1, PSA 84.46, QED 0.26
Compound (SMILES): CCN(CC)C(=O)c1nn(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Br
InChIKey: MBRSVHOHDRQYGO-FQEVSTJZSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 525.45, ALogP 3.98, HBA 5, HBD 1, PSA 78.67, QED 0.53
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CN)c(C)c1Cl
InChIKey: NCLFJOPXKSMXQY-DEOSSOPVSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of GST fused Bcl-xL binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 536.12, ALogP 5.4, HBA 5, HBD 1, PSA 84.46, QED 0.38
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(N)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: KDMKVTRXOWISMQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 522.09, ALogP 5.66, HBA 5, HBD 1, PSA 84.46, QED 0.37
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(NC(=O)c3ccccc3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: ZSAFZGXHHLMXSO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 626.2, ALogP 7.33, HBA 5, HBD 1, PSA 87.54, QED 0.19
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: MEFONFJTPZVJTA-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 640.23, ALogP 7.26, HBA 5, HBD 1, PSA 87.54, QED 0.18
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(NC(=O)COc3ccccc3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: JGHBSKWHWQNIKH-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 656.23, ALogP 7.09, HBA 6, HBD 1, PSA 96.77, QED 0.17
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(NS(=O)(=O)Cc3ccccc3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: TXYIKRKYZPDTCU-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 676.28, ALogP 7.02, HBA 6, HBD 1, PSA 104.61, QED 0.16
Compound (SMILES): CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(OCC(=O)c3ccccc3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIKey: XIOUWKRWZBNVPX-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 606.77, ALogP 6.68, HBA 6, HBD 0, PSA 84.74, QED 0.16
Compound (SMILES): CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(OCC(=O)O)cc2C(=O)N2CCc3ccccc3C2)n1
InChIKey: WWVRGDMGTBVQEM-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 546.67, ALogP 4.89, HBA 6, HBD 1, PSA 104.97, QED 0.35
Compound (SMILES): CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CSc3ccccc3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIKey: YOALHDWNEMCDAJ-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of GST fused Bcl-xL binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 637.85, ALogP 7.15, HBA 6, HBD 1, PSA 87.54, QED 0.16
Compound (SMILES): CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3ccccc3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIKey: GGOCYRCYZJXHDF-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of GST fused Bcl-xL binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 621.78, ALogP 6.44, HBA 6, HBD 1, PSA 96.77, QED 0.19
Compound (SMILES): O=C(Nc1nc2ccccc2c2cn(-c3ccccc3)nc12)c1ccccn1
InChIKey: XMTATJDEHBLQKL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of CI-IB-MECA-mediated inhibition of cAMP accumulation by competition protein binding assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 365.4, ALogP 4.22, HBA 5, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): O=C(Nc1nc2ccccc2c2cn(-c3ccccc3)nc12)c1cccnc1
InChIKey: OKGSTLOYEORRHK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of CI-IB-MECA-mediated inhibition of cAMP accumulation by competition protein binding assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 365.4, ALogP 4.22, HBA 5, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): O=C(Nc1nc2ccccc2c2cn(-c3ccccc3)nc12)c1ccncc1
InChIKey: ZOHWYWWNAFBEIH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of CI-IB-MECA-mediated inhibition of cAMP accumulation by competition protein binding assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 365.4, ALogP 4.22, HBA 5, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): COc1ccc([C@@H]2N[C@@H](CO)[C@H](O)[C@H]2O)cc1O
InChIKey: NEAQPVOYHYPSER-BVALORAHSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-fucosidase using PNPG as substrate incubated for 10 mins by spectrophotometric method
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 255.27, ALogP -0.87, HBA 6, HBD 5, PSA 102.18, QED 0.48
Compound (SMILES): CC(C)c1cc(Nc2cccc(C(F)(F)F)c2F)ncc1C(=O)NCC1CCOCC1
InChIKey: CNBNNBHPCJWJQU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 439.45, ALogP 5.26, HBA 4, HBD 2, PSA 63.25, QED 0.6
Compound (SMILES): CC(C)c1cc(Nc2cccc(Cl)c2)ncc1C(=O)NCC1CCCC1
InChIKey: PGANSUZFUPXVME-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 371.91, ALogP 5.52, HBA 3, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): Cc1cccc(Nc2cc(C(C)C)c(C(=O)NCC3CCC3)cn2)c1
InChIKey: ADRKPMOHIQQDOV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 337.47, ALogP 4.79, HBA 3, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): CC(C)c1cc(Nc2cccc(Cl)c2)ncc1C(=O)NCc1ccc(F)cc1
InChIKey: HRFSPRYAKFJJPT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 397.88, ALogP 5.67, HBA 3, HBD 2, PSA 54.02, QED 0.56
Compound (SMILES): CC(C)c1cc(Nc2cccc(Cl)c2)ncc1C(=O)NC1CCOCC1
InChIKey: GTWAEQRGBKIVJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 373.88, ALogP 4.51, HBA 4, HBD 2, PSA 63.25, QED 0.81
Compound (SMILES): Nc1nc2[nH]c(=O)cnc2c(=O)[nH]1
InChIKey: GLKCOBIIZKYKFN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 179.14, ALogP -1.41, HBA 5, HBD 3, PSA 117.52, QED 0.46
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1S(C)(=O)=O
InChIKey: JSLURERBIYFOSA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in human A549 cells assessed as transcriptional activity by MMTV luciferase reporter gene assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 589.54, ALogP 2.32, HBA 8, HBD 3, PSA 147.62, QED 0.32
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1cccc(Cl)c1
InChIKey: DQHRKUJLSSLNKP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in human A549 cells assessed as transcriptional activity by MMTV luciferase reporter gene assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 527.91, ALogP 3.43, HBA 6, HBD 3, PSA 113.48, QED 0.39
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1cccc(F)c1Cl
InChIKey: NNQFOXGBPPNDPR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in human A549 cells assessed as transcriptional activity by MMTV luciferase reporter gene assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 545.9, ALogP 3.57, HBA 6, HBD 3, PSA 113.48, QED 0.37
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccc(Cl)cc1
InChIKey: IQALTGXHTYVRJX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in human A549 cells assessed as transcriptional activity by MMTV luciferase reporter gene assay
Measurement: EC50 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 527.91, ALogP 3.43, HBA 6, HBD 3, PSA 113.48, QED 0.39
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NC(=O)COc2cccc3[nH]cc(Sc4ccc5ccccc5c4)c23)c1
InChIKey: GLNIFIRXDUKUCS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 548.64, ALogP 5.37, HBA 7, HBD 2, PSA 106.72, QED 0.25