lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(c1cc(F)cc(F)c1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1
InChIKey: MIVIAMQRVRLGHV-GJGLBJJNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 4219 nM (pChEMBL 5.380000114440918)
Descriptors: MW 378.89, ALogP 5.62, HBA 2, HBD 1, PSA 29.26, QED 0.68
Compound (SMILES): CCCCC(c1cc(F)cc(F)c1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: MIVIAMQRVRLGHV-AKQSQHNNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 6488 nM (pChEMBL 5.190000057220459)
Descriptors: MW 378.89, ALogP 5.62, HBA 2, HBD 1, PSA 29.26, QED 0.68
Compound (SMILES): Cc1cc2c(cc1C1(c3ccc(C(=O)O)cc3)CO1)C(C)(C)CCC2(C)C
InChIKey: DAUWSBRWCVRVRP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-gamma was evaluated in a cotransfection assay.
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 364.49, ALogP 5.32, HBA 2, HBD 1, PSA 49.83, QED 0.75
Compound (SMILES): Cc1cc2c(cc1C1(c3ccc(C(=O)O)cc3)CC1)C(C)(C)CCC2(C)C
InChIKey: IQIDRTFMVGFIEL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-gamma was evaluated in a cotransfection assay.
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 362.51, ALogP 6.12, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: ARCDQGFDKPSFGX-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 308.76, ALogP 3.63, HBA 4, HBD 0, PSA 55.45, QED 0.85
Compound (SMILES): NC[C@H]1CC[C@@H](c2c[nH]cn2)O1
InChIKey: KWWHIDCVULQSFZ-SVRRBLITSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H4 receptor
Measurement: EC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 167.21, ALogP 0.59, HBA 3, HBD 2, PSA 63.93, QED 0.68
Compound (SMILES): Cc1c(C2CCSCC2)c(=O)on1C(=O)N1CCCCC1
InChIKey: KCYFLJKTHYSCMI-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 310.42, ALogP 2.81, HBA 5, HBD 0, PSA 55.45, QED 0.8
Compound (SMILES): Cc1c(C2CCS(=O)(=O)CC2)c(=O)on1C(=O)N1CCCCC1
InChIKey: PFIBRNHUERFOJS-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 342.42, ALogP 1.5, HBA 6, HBD 0, PSA 89.59, QED 0.77
Compound (SMILES): Cc1c(C2CCCC2)c(=O)on1C(=O)N1CCCCC1
InChIKey: VKRWBZVDKHZBNR-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 278.35, ALogP 2.86, HBA 4, HBD 0, PSA 55.45, QED 0.79
Compound (SMILES): Cc1c(C2CCCCC2)c(=O)on1C(=O)N1CCCCC1
InChIKey: HDRGSSOYKHMBKS-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 292.38, ALogP 3.25, HBA 4, HBD 0, PSA 55.45, QED 0.8
Compound (SMILES): Cc1c(C2CCCC2)c(=O)on1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: WFZLBKRYYUBLJA-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 354.45, ALogP 4.26, HBA 4, HBD 0, PSA 55.45, QED 0.81
Compound (SMILES): COCCc1c(C)n(C(=O)N2CCC(c3ccccc3)CC2)oc1=O
InChIKey: XJLYAESQZFHTPY-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 344.41, ALogP 2.79, HBA 5, HBD 0, PSA 64.68, QED 0.86
Compound (SMILES): CCCCC(c1cccc(F)c1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1
InChIKey: IUNNNLPJQWHQNA-GJGLBJJNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 2134 nM (pChEMBL 5.670000076293945)
Descriptors: MW 360.9, ALogP 5.48, HBA 2, HBD 1, PSA 29.26, QED 0.71
Compound (SMILES): CC(c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: PNEZFQDSJJGXSD-RHGDZWTLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 4099 nM (pChEMBL 5.389999866485596)
Descriptors: MW 300.83, ALogP 4.18, HBA 2, HBD 1, PSA 29.26, QED 0.92
Compound (SMILES): Cc1ccc(C(c2ccc(C)cc2)N2CC[C@H]2[C@H](N)c2cccc(Cl)c2)cc1
InChIKey: ZJCWLLGZOSPFGL-BJKOFHAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 1841 nM (pChEMBL 5.739999771118164)
Descriptors: MW 390.96, ALogP 5.82, HBA 2, HBD 1, PSA 29.26, QED 0.59
Compound (SMILES): N[C@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: LCIHAEIDPNKLAE-FCHUYYIVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 1484 nM (pChEMBL 5.829999923706055)
Descriptors: MW 520.7, ALogP 6.73, HBA 2, HBD 1, PSA 29.26, QED 0.4
Compound (SMILES): c1ccc(COC[C@@H]2CC[C@@H](c3c[nH]cn3)O2)cc1
InChIKey: RETVAMKTDRMQFH-ZFWWWQNUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 258.32, ALogP 2.85, HBA 3, HBD 1, PSA 47.14, QED 0.9
Compound (SMILES): COCCc1c(C)n(C(=O)N2CCCCC2)oc1=O
InChIKey: PMEHBYNPZJLJFV-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 268.31, ALogP 1.39, HBA 5, HBD 0, PSA 64.68, QED 0.83
Compound (SMILES): COCCc1c(C)n(C(=O)N2CCC(c3cccc(F)c3)CC2)oc1=O
InChIKey: QSQAUXAPFAEVSV-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 362.4, ALogP 2.93, HBA 5, HBD 0, PSA 64.68, QED 0.84
Compound (SMILES): COCCc1c(C)n(C(=O)N2CCC(c3cccc(C)c3)CC2)oc1=O
InChIKey: ULSFLUWBEPYBPS-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 358.44, ALogP 3.09, HBA 5, HBD 0, PSA 64.68, QED 0.84
Compound (SMILES): COc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)C(C2)N(CC2CC2)CCC314
InChIKey: AKKJUDSRXGKWBT-BLGOHELNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against kappa opioid receptor from calf frontal cortex.
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 541.6, ALogP 3.74, HBA 7, HBD 1, PSA 111.01, QED 0.32
Compound (SMILES): Cc1c(C2CCOCC2)c(=O)on1C(=O)N1CCCCC1
InChIKey: MGFYLJXZKULJFY-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 294.35, ALogP 2.1, HBA 5, HBD 0, PSA 64.68, QED 0.8
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: NDOWCBOAEQSCSF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 328.41, ALogP 3.72, HBA 4, HBD 0, PSA 55.45, QED 0.84
Compound (SMILES): CCCCC(c1cccc(F)c1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: IUNNNLPJQWHQNA-AKQSQHNNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 4125 nM (pChEMBL 5.380000114440918)
Descriptors: MW 360.9, ALogP 5.48, HBA 2, HBD 1, PSA 29.26, QED 0.71
Compound (SMILES): CCCCC(CCCC)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: SLAKMAJONHWLOD-OALUTQOASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 4262 nM (pChEMBL 5.369999885559082)
Descriptors: MW 322.92, ALogP 5.16, HBA 2, HBD 1, PSA 29.26, QED 0.68
Compound (SMILES): Cc1c(CCOc2ccccc2)c(=O)on1C(=O)N1CCCCC1
InChIKey: PBPHFBAFGKICDM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 330.38, ALogP 2.83, HBA 5, HBD 0, PSA 64.68, QED 0.86
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(c2cccc(F)c2)CC1
InChIKey: IWNUMAPXFIGMJU-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 346.4, ALogP 3.86, HBA 4, HBD 0, PSA 55.45, QED 0.83
Compound (SMILES): CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1
InChIKey: KFNRGFZWGOCXDB-TVKQRKNISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 540.55, ALogP 6.21, HBA 4, HBD 0, PSA 45.14, QED 0.32
Compound (SMILES): COc1ccc2c3c1O[C@@]1(C)C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)C(C2)N(C)CCC314
InChIKey: NCKYLAKJHDNXGI-WJLVKOQPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against kappa opioid receptor from calf frontal cortex.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.56, ALogP 3.18, HBA 7, HBD 1, PSA 111.01, QED 0.38
Compound (SMILES): COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIKey: GNRIZKKCNOBBMO-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of p50 after 1 hr by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.47, ALogP 5.09, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)C(C2)N(C)CCC314
InChIKey: VSIGMWSIMODNPX-WXYYCSAXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against kappa opioid receptor from calf frontal cortex.
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 489.53, ALogP 2.79, HBA 7, HBD 1, PSA 111.01, QED 0.39
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@@]3(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C1C5
InChIKey: CEBCASROENGJPG-HVCZEULHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against kappa opioid receptor from calf frontal cortex.
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 489.53, ALogP 2.88, HBA 7, HBD 2, PSA 122.01, QED 0.38
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIKey: QNAZTOHXCZPOSA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 328.41, ALogP 4.19, HBA 3, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@@]2(C)C(=O)C=C[C@@]3(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C1C5
InChIKey: OQLYXAVKLPHPHZ-HVCZEULHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against kappa opioid receptor from calf frontal cortex.
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 487.51, ALogP 2.66, HBA 7, HBD 2, PSA 122.01, QED 0.39
Compound (SMILES): C[C@@]12Oc3c(O)ccc4c3C13CCN(CC1CC1)C(C4)[C@]3(NC(=O)CCc1ccc([N+](=O)[O-])cc1)CCC2=O
InChIKey: PDLDCRKROORTJW-QSUQFICRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against kappa opioid receptor from calf frontal cortex.
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 531.61, ALogP 3.58, HBA 7, HBD 2, PSA 122.01, QED 0.41
Compound (SMILES): C[C@@]12Oc3c(O)ccc4c3C13CCN(CC1CC1)C(C4)[C@]3(NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)CCC2=O
InChIKey: RIXFPTSTMBDFAF-JHMKZUJTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against kappa opioid receptor from calf frontal cortex.
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 529.59, ALogP 3.66, HBA 7, HBD 2, PSA 122.01, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N[C@@]12C=CC(=O)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: ZJKCEVULTASPKD-XKOFYKQRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against kappa opioid receptor from calf frontal cortex.
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 513.55, ALogP 3.05, HBA 7, HBD 2, PSA 122.01, QED 0.35
Compound (SMILES): C[C@H]1CC(N)=N[C@@H]2[C@H](Cl)[C@@H]21
InChIKey: SEVICIFJHBFRBO-OIADKPKDSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthase (iNOS) in mice
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 158.63, ALogP 0.99, HBA 2, HBD 1, PSA 38.38, QED 0.53
Compound (SMILES): NC[C@H]1CC[C@H](c2c[nH]cn2)O1
InChIKey: KWWHIDCVULQSFZ-HTRCEHHLSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H4 receptor
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 167.21, ALogP 0.59, HBA 3, HBD 2, PSA 63.93, QED 0.68
Compound (SMILES): NC[C@H]1C=C[C@@H](c2c[nH]cn2)O1
InChIKey: DCDBUDNURLZBED-SVRRBLITSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H4 receptor
Measurement: EC50 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 165.2, ALogP 0.36, HBA 3, HBD 2, PSA 63.93, QED 0.62
Compound (SMILES): NC[C@H]1C=C[C@H](c2c[nH]cn2)O1
InChIKey: DCDBUDNURLZBED-HTRCEHHLSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H4 receptor
Measurement: EC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 165.2, ALogP 0.36, HBA 3, HBD 2, PSA 63.93, QED 0.62
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CC=CC1
InChIKey: MACAGOCXWBPXTQ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 236.27, ALogP 1.71, HBA 4, HBD 0, PSA 55.45, QED 0.7
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)C1CCCCC1
InChIKey: MMDRSNFCQKSEBA-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 280.37, ALogP 3.11, HBA 4, HBD 0, PSA 55.45, QED 0.84
Compound (SMILES): CCOC(=O)C1CCN(C(=O)n2oc(=O)c(C(C)C)c2C)CC1
InChIKey: POIJXCRUOGNAHC-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 324.38, ALogP 2.12, HBA 6, HBD 0, PSA 81.75, QED 0.8
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(O)CC1
InChIKey: NRDCIVABDKXKAM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 268.31, ALogP 1.3, HBA 5, HBD 1, PSA 75.68, QED 0.83
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(=O)CC1
InChIKey: YQGSMIHIFOUGQP-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 266.3, ALogP 1.51, HBA 5, HBD 0, PSA 72.52, QED 0.77
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)CCCC2(C)C
InChIKey: CMBRTFQBQGEDHH-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Agonist activity at RARaplha (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.43, ALogP 5.37, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)Cc1ccccc1
InChIKey: RCLSTPIEXORMJO-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 288.35, ALogP 2.97, HBA 4, HBD 0, PSA 55.45, QED 0.87
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(C(=O)c2ccccc2)CC1
InChIKey: QYRWRPGOXJDFSP-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 356.42, ALogP 3.44, HBA 5, HBD 0, PSA 72.52, QED 0.79
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCCc2ccccc21
InChIKey: PANJZDWZVPHSFL-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 300.36, ALogP 3.29, HBA 4, HBD 0, PSA 55.45, QED 0.81
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)C(C2)N(CC2CC2)CCC314
InChIKey: UFCMYJRMNDFUEW-YQZVXKFSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against kappa opioid receptor from calf frontal cortex.
Measurement: IC50 = 5.01 nM (pChEMBL 8.300000190734863)
Descriptors: MW 527.58, ALogP 3.35, HBA 7, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): COc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)C(C2)N(C)CCC314
InChIKey: OIFWWNKFALFTTK-WJLVKOQPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against kappa opioid receptor from calf frontal cortex.
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 501.54, ALogP 2.96, HBA 7, HBD 1, PSA 111.01, QED 0.38
Compound (SMILES): Cc1c(-c2ccccc2)c(=O)on1C(=O)N1CCCCC1
InChIKey: LORGRNMIKLJAPQ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 286.33, ALogP 2.87, HBA 4, HBD 0, PSA 55.45, QED 0.81
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(Cc4ccccc4)CC3)C(c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: MUQJKGMXKAWCJF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Inhibition of the SP-induced NK1-mediated enhancement of the EFS-induced sympathetic neurogenic contractions of gpvd, used as a measure of antagonist activity.
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 593.6, ALogP 5.89, HBA 4, HBD 1, PSA 55.89, QED 0.37
Compound (SMILES): Cc1ccc(CN(C)C(=O)n2oc(=O)c(C(C)C)c2C)cc1
InChIKey: HWQDSUMYRLFRNU-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 302.37, ALogP 3.28, HBA 4, HBD 0, PSA 55.45, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(CC3CCN(C4CCN(C(=O)c5ccc(F)c6ccccc56)CC4)CC3)cc2)cc1
InChIKey: XVOCHVRQMXWEQB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to C-C chemokine receptor type 5
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 600.76, ALogP 6.38, HBA 5, HBD 0, PSA 66.92, QED 0.25
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)Cc1ccco1
InChIKey: PJNVXONJCBQJKD-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 278.31, ALogP 2.57, HBA 5, HBD 0, PSA 68.59, QED 0.86
Compound (SMILES): Cc1cc2c(cc1C(=O)c1ccccc1C(=O)O)C(C)(C)CCC2(C)C
InChIKey: TVFDRZUBPCJTOL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-gamma was evaluated in a cotransfection assay.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 5.27, HBA 2, HBD 1, PSA 54.37, QED 0.77
Compound (SMILES): Cc1cc2c(cc1Oc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: RFZRCCVCGACDPY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-gamma was evaluated in a cotransfection assay.
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 338.45, ALogP 5.83, HBA 2, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)CCc1ccccc1
InChIKey: BVFZHOCJRHPZQA-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 302.37, ALogP 3.02, HBA 4, HBD 0, PSA 55.45, QED 0.87
Compound (SMILES): NC[C@@H]1C=C[C@H](c2c[nH]cn2)O1
InChIKey: DCDBUDNURLZBED-POYBYMJQSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H4 receptor
Measurement: EC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 165.2, ALogP 0.36, HBA 3, HBD 2, PSA 63.93, QED 0.62
Compound (SMILES): NC[C@@H]1CC[C@@H](c2c[nH]cn2)O1
InChIKey: KWWHIDCVULQSFZ-XPUUQOCRSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H4 receptor
Measurement: EC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 167.21, ALogP 0.59, HBA 3, HBD 2, PSA 63.93, QED 0.68
Compound (SMILES): NC[C@@H]1CC[C@H](c2c[nH]cn2)O1
InChIKey: KWWHIDCVULQSFZ-POYBYMJQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Histamine H3 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 167.21, ALogP 0.59, HBA 3, HBD 2, PSA 63.93, QED 0.68
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)Cc1cccs1
InChIKey: SDWXGFHYHUHBFP-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 294.38, ALogP 3.03, HBA 5, HBD 0, PSA 55.45, QED 0.87
Compound (SMILES): c1ccc(COC[C@@H]2CC[C@H](c3c[nH]cn3)O2)cc1
InChIKey: RETVAMKTDRMQFH-DZGCQCFKSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H4 receptor
Measurement: EC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 258.32, ALogP 2.85, HBA 3, HBD 1, PSA 47.14, QED 0.9
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)C=C[C@@]3(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C1C5
InChIKey: JOJXGDIGJKCTPG-RNWHYHCYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against kappa opioid receptor from calf frontal cortex.
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 473.49, ALogP 2.27, HBA 7, HBD 2, PSA 122.01, QED 0.4
Compound (SMILES): CCCN(C/C=C/I)C1CCc2ccc(O)cc2C1
InChIKey: RTMIJLQPWFKAFE-FPYGCLRLSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.26, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Cc1ccc(C2CCN(C(=O)n3oc(=O)c(C(C)C)c3C)CC2)cc1
InChIKey: XCBVKXKTPQDRPF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 342.44, ALogP 4.03, HBA 4, HBD 0, PSA 55.45, QED 0.83
Compound (SMILES): CCC(c1ccccc1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1
InChIKey: SJIMHAZVVWCGGD-JLMCIHFGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 7718 nM (pChEMBL 5.110000133514404)
Descriptors: MW 314.86, ALogP 4.57, HBA 2, HBD 1, PSA 29.26, QED 0.88
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: GGMOAAYTTMGFAE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-gamma was evaluated in a cotransfection assay.
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 336.48, ALogP 5.63, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): NC[C@@H]1C=C[C@@H](c2c[nH]cn2)O1
InChIKey: DCDBUDNURLZBED-XPUUQOCRSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H4 receptor
Measurement: EC50 = 85113.8 nM (pChEMBL 4.070000171661377)
Descriptors: MW 165.2, ALogP 0.36, HBA 3, HBD 2, PSA 63.93, QED 0.62
Compound (SMILES): N[C@@H](c1ccc(Cl)cc1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: CITUWUCPAPAZQE-VXKWHMMOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 362.9, ALogP 5.2, HBA 2, HBD 1, PSA 29.26, QED 0.68
Compound (SMILES): COc1ccc([C@H](N)[C@@H]2CCN2C(c2ccccc2)c2ccccc2)cc1
InChIKey: JNBBLYXYLWVZBN-GOTSBHOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 1341 nM (pChEMBL 5.869999885559082)
Descriptors: MW 358.49, ALogP 4.56, HBA 3, HBD 1, PSA 38.49, QED 0.7
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CC(C)CCC1C
InChIKey: CKDIFLMYTPDDCV-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 280.37, ALogP 2.96, HBA 4, HBD 0, PSA 55.45, QED 0.79
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCCC(C)(C)C1
InChIKey: NCEXOMOURHLMBI-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 280.37, ALogP 2.96, HBA 4, HBD 0, PSA 55.45, QED 0.79
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CC(C)CC(C)C1
InChIKey: QHIHWVFGLMAKMM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 280.37, ALogP 2.82, HBA 4, HBD 0, PSA 55.45, QED 0.79
Compound (SMILES): C/N=C(\NC#N)NC[C@@H]1CC[C@@H](c2c[nH]cn2)O1
InChIKey: CCOQWVUQXNRKKP-WPRPVWTQSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H4 receptor
Measurement: EC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 248.29, ALogP 0.28, HBA 4, HBD 3, PSA 98.12, QED 0.31
Compound (SMILES): C/N=C(\NC#N)NC[C@@H]1CC[C@H](c2c[nH]cn2)O1
InChIKey: CCOQWVUQXNRKKP-WCBMZHEXSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 248.29, ALogP 0.28, HBA 4, HBD 3, PSA 98.12, QED 0.31
Compound (SMILES): CCC(c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: SJIMHAZVVWCGGD-MNNMKWMVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 13130 nM (pChEMBL 4.880000114440918)
Descriptors: MW 314.86, ALogP 4.57, HBA 2, HBD 1, PSA 29.26, QED 0.88
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(O)(c2ccccc2)CC1
InChIKey: SILUHPKLQGKATN-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.41, ALogP 2.82, HBA 5, HBD 1, PSA 75.68, QED 0.91
Compound (SMILES): CCCCC(c1ccccc1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1
InChIKey: XGJBQLUMKAYNAP-GJGLBJJNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 3432 nM (pChEMBL 5.460000038146973)
Descriptors: MW 342.91, ALogP 5.35, HBA 2, HBD 1, PSA 29.26, QED 0.73
Compound (SMILES): C=C(c1ccc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: ALRYLNXZUBATMZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-gamma was evaluated in a cotransfection assay.
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.47, ALogP 5.5, HBA 2, HBD 1, PSA 50.19, QED 0.8
Compound (SMILES): Cc1cc2c(cc1C(C)(C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: PMIFCTYXFYHHCF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-gamma was evaluated in a cotransfection assay.
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 364.53, ALogP 6.37, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): C/N=C(\NC#N)NC[C@H]1CC[C@@H](c2c[nH]cn2)O1
InChIKey: CCOQWVUQXNRKKP-SCZZXKLOSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Histamine H4 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 248.29, ALogP 0.28, HBA 4, HBD 3, PSA 98.12, QED 0.31
Compound (SMILES): C/N=C(\NC#N)NC[C@H]1CC[C@H](c2c[nH]cn2)O1
InChIKey: CCOQWVUQXNRKKP-PSASIEDQSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H4 receptor
Measurement: EC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 248.29, ALogP 0.28, HBA 4, HBD 3, PSA 98.12, QED 0.31
Compound (SMILES): C=CCN1CCC=C(c2csc(N)n2)C1
InChIKey: JMEQXIANNKFBTB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of binding of [3H]SCH-23390 to Dopamine receptor D1 was determined
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 221.33, ALogP 2, HBA 4, HBD 1, PSA 42.15, QED 0.79
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc(F)c(F)c2)nc1-c1ccc(C(F)(F)F)cc1
InChIKey: YWQADNDOSHAXBY-ZHACJKMWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 488.5, ALogP 6.47, HBA 4, HBD 1, PSA 59.06, QED 0.39
Compound (SMILES): O=S(=O)(/C=C/c1ccc(F)c(F)c1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: CQSRWNSLQYMOJI-BUHFOSPRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 454.52, ALogP 6.17, HBA 4, HBD 1, PSA 59.06, QED 0.38
Compound (SMILES): CC(C)C[C@@H](C(N)=O)N1CN(C(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](Cc2ccccc2)C1=O
InChIKey: DCKGMGBQOKQQDP-HJOGWXRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 was determined using [d-Ser2, Leu5, Thr6] enkephalin (DSLET) as the radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 566.66, ALogP -0.37, HBA 7, HBD 5, PSA 188.16, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N1CN(C(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1=O)C(N)=O
InChIKey: HOQWNXUMXBJTHL-HJOGWXRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 was determined using [d-Ser2, Leu5, Thr6] enkephalin (DSLET) as the radioligand.
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 566.66, ALogP -0.37, HBA 7, HBD 5, PSA 188.16, QED 0.22
Compound (SMILES): c1ccc(COC[C@H]2CC[C@H](c3c[nH]cn3)O2)cc1
InChIKey: RETVAMKTDRMQFH-UKRRQHHQSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H4 receptor
Measurement: EC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 258.32, ALogP 2.85, HBA 3, HBD 1, PSA 47.14, QED 0.9
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2cc(F)ccc2c1)[C@H](O)C(=O)NO
InChIKey: OYZQESBTDIZNIE-HKBOAZHASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease (MMP-3)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 453.47, ALogP 1.22, HBA 5, HBD 5, PSA 141.75, QED 0.24
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc(C)cc2)nc1-c1ccc(C(F)(F)F)cc1
InChIKey: UQLXZIMZWXRENI-BUHFOSPRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.55, ALogP 6.5, HBA 4, HBD 1, PSA 59.06, QED 0.43
Compound (SMILES): CCCCc1ccc(/C=C/S(=O)(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)c(CCC)s2)cc1
InChIKey: BNPGEAZLOCGDRW-QURGRASLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 516.73, ALogP 8.18, HBA 4, HBD 1, PSA 59.06, QED 0.22
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccccc2Cl)nc1-c1ccc(C(F)(F)F)cc1
InChIKey: LEZOGQIPZGNLHW-OUKQBFOZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 486.97, ALogP 6.85, HBA 4, HBD 1, PSA 59.06, QED 0.4
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc3ccccc3c2)nc1-c1ccc(-c2ccccc2)cc1
InChIKey: VZRXLVZKTFWEOG-FMQUCBEESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.68, ALogP 8, HBA 4, HBD 1, PSA 59.06, QED 0.23
Compound (SMILES): Cc1sc(NS(=O)(=O)/C=C/c2ccccc2Cl)nc1-c1ccc(Cl)cc1
InChIKey: UWBJIJJFQAHWFY-ZHACJKMWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.36, ALogP 5.84, HBA 4, HBD 1, PSA 59.06, QED 0.56
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1Cl)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: ZAHOUPABGRXZET-MDZDMXLPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.33, ALogP 5.53, HBA 4, HBD 1, PSA 59.06, QED 0.6
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2
InChIKey: XNAPXGWQBFMCAZ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Agonist activity at RARaplha (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.43, ALogP 5.37, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN1CN[C@@H](Cc2ccc(O)cc2)C1=O)C(N)=O
InChIKey: LLHPWKIBWLLBLR-HJOGWXRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 was determined using [d-Ser2, Leu5, Thr6] enkephalin (DSLET) as the radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 566.66, ALogP -0.45, HBA 7, HBD 6, PSA 182.96, QED 0.18
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCN(C)CC1
InChIKey: HKLCFVIKGGOOJL-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 267.33, ALogP 1.09, HBA 5, HBD 0, PSA 58.69, QED 0.76
Compound (SMILES): Cc1sc(NS(=O)(=O)/C=C/c2ccc(F)c(F)c2)nc1-c1ccc(Cl)cc1
InChIKey: NAWXNZODUFRWRS-CMDGGOBGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 426.9, ALogP 5.46, HBA 4, HBD 1, PSA 59.06, QED 0.59
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: QOFXNCTZQHCZEJ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 343.43, ALogP 2.66, HBA 5, HBD 0, PSA 58.69, QED 0.86
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: NWHOFFSPGNZICM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 329.4, ALogP 2.66, HBA 5, HBD 0, PSA 58.69, QED 0.85
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCN(c2ccccc2Cl)CC1
InChIKey: WVWDWZAHENFREE-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 363.85, ALogP 3.32, HBA 5, HBD 0, PSA 58.69, QED 0.82
Compound (SMILES): CCCCCCC(c1ccccc1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1
InChIKey: PYVYQSFRPHLGSU-ATTQYFOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 2855 nM (pChEMBL 5.539999961853027)
Descriptors: MW 370.97, ALogP 6.13, HBA 2, HBD 1, PSA 29.26, QED 0.54
Compound (SMILES): CNC(=O)CCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCNC(C)=O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
InChIKey: BQXGGHJIKAMQKJ-HECCNADXSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Effective concentration to activate Tachykinin receptor 3 in rat portal vein(RPV).
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1009.29
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN(CCCN)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(N)=O
InChIKey: QVIGVXISBGCZTI-ZZTWKDBPSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Effective concentration to activate Tachykinin receptor 3 in rat portal vein (RPV)
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 868.12, ALogP -0.57, HBA 10, HBD 9, PSA 299.32, QED 0.03
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc(C)cc2)nc1-c1ccc(-c2ccccc2)cc1
InChIKey: KSSXAQBBSDWRDA-VHEBQXMUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 474.65, ALogP 7.15, HBA 4, HBD 1, PSA 59.06, QED 0.29
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc3ccccc3c2)nc1-c1ccc2ccccc2c1
InChIKey: NCSNHTNJHDHKNP-WUKNDPDISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 484.65, ALogP 7.48, HBA 4, HBD 1, PSA 59.06, QED 0.26
Compound (SMILES): CCCCCCCCCCc1sc(NS(=O)(=O)/C=C/c2ccccc2Cl)nc1-c1ccccc1
InChIKey: SPJVCIYOGFFIET-QZQOTICOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.16, ALogP 8.56, HBA 4, HBD 1, PSA 59.06, QED 0.22
Compound (SMILES): CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OZCYEUQSRGBLKF-HJOGWXRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 was determined using [d-Ser2, Leu5, Thr6] enkephalin (DSLET) as the radioligand.
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 568.68, ALogP -0.5, HBA 7, HBD 7, PSA 191.75, QED 0.15
Compound (SMILES): CNC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: CCYHHOCDPQOMRI-SDHOMARFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 was determined using [d-Ser2, Leu5, Thr6] enkephalin (DSLET) as the radioligand.
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 582.7, ALogP -0.16, HBA 7, HBD 6, PSA 182.96, QED 0.17
Compound (SMILES): CCCC(c1ccccc1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1
InChIKey: HJBNEXUPHCOXDH-NRRUETGQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 7172 nM (pChEMBL 5.139999866485596)
Descriptors: MW 328.89, ALogP 4.96, HBA 2, HBD 1, PSA 29.26, QED 0.81
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc(C(F)(F)F)cc2)nc1-c1ccc(-c2ccccc2)cc1
InChIKey: VMOVWQJCIXPFMW-ISLYRVAYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 528.62, ALogP 7.86, HBA 4, HBD 1, PSA 59.06, QED 0.25
Compound (SMILES): N[C@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: CMTHWWKNGGNXPC-FCHUYYIVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 3251 nM (pChEMBL 5.489999771118164)
Descriptors: MW 431.79, ALogP 6.51, HBA 2, HBD 1, PSA 29.26, QED 0.5