lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Clc1ccc([C@H]2CCCN3CCCC[C@H]23)cc1Cl
InChIKey: VCVXXEBJSGAQKK-XRZFDKQNSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat cortical tissue
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 284.23, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Cl.O=C(CCc1ccc(Br)cc1)Cn1ccnc1
InChIKey: XDEYUVAHLOAEOC-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO1
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 293.16, ALogP 2.85, HBA 3, HBD 0, PSA 34.89, QED 0.85
Compound (SMILES): CC(C)N1CCC(C(CN2CCN(CCCc3cc(F)ccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: ZIGDWSYNRKXKAT-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,D-Phe7]alphaMSH from human MC4R expressed in COS7 cells
Measurement: IC50 = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 545.76, ALogP 7.09, HBA 3, HBD 0, PSA 9.72, QED 0.27
Compound (SMILES): Cl.c1ccc(C2CCCNC2)cc1
InChIKey: OKVMJYYCFLIGFJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 161.25, ALogP 2.15, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): Cl.OC[C@H](c1ccccc1)[C@H]1CCCCN1
InChIKey: MSIFGLUPJBRFEM-OJERSXHUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 205.3, ALogP 1.9, HBA 2, HBD 2, PSA 32.26, QED 0.79
Compound (SMILES): Cl.Clc1ccccc1[C@H]1CCCN2CCCC[C@H]12
InChIKey: GJFINOOLQPMROU-SWYZXDRTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 249.78, ALogP 4.07, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Cl.Clc1ccc([C@@H]2CCCN3CCCC[C@H]23)cc1Cl
InChIKey: VCVXXEBJSGAQKK-SBKWZQTDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 284.23, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCN1CCCC[C@@H]1[C@H](C)c1ccccc1.Cl
InChIKey: AMYYJMGXYWKTED-SWYZXDRTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 217.36, ALogP 3.66, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COC[C@H](c1ccccc1)[C@H]1CCCCN1.Cl
InChIKey: BDMVVSRHZLDDIQ-DTPOWOMPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 89.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 219.33, ALogP 2.56, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CN1CCC(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: UDSBJNLEKLBKQC-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,D-Phe7]alphaMSH from human MC4R expressed in COS7 cells
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 487.71, ALogP 6.04, HBA 3, HBD 0, PSA 9.72, QED 0.34
Compound (SMILES): Cl.O[C@@H]1CCN2CCCC[C@@H]2[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: URABJMZZEPRJEN-RFMLDLTKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 300.23, ALogP 3.7, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cl.OC[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1
InChIKey: YPADRBKCIWLELG-HTMVYDOJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 3.91 nM (pChEMBL 8.40999984741211)
Descriptors: MW 274.19, ALogP 3.21, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): COC(=O)[C@@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1.Cl
InChIKey: DJQISAOWJXQDPU-KZCZEQIWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 302.2, ALogP 3.39, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COc1ccc2ccccc2c1CCCCN1CCN(CC(c2ccc(F)cc2)C2CCN(C(C)C)CC2)CC1.Cl
InChIKey: ISYSUUGKBGYVMF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,D-Phe7]alphaMSH from human MC4R expressed in COS7 cells
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 545.79, ALogP 6.83, HBA 4, HBD 0, PSA 18.95, QED 0.25
Compound (SMILES): CC(C)N1CCC(C(CN2CCN(CCCc3cccc(F)c3-c3ccccc3)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: XIBZNXMOPGDVLO-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,D-Phe7]alphaMSH from human MC4R expressed in COS7 cells
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 545.76, ALogP 7.09, HBA 3, HBD 0, PSA 9.72, QED 0.27
Compound (SMILES): Cl.O=C1CCN2CCCC[C@@H]2[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: YVWYIMFBIMNBKF-SWYZXDRTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 298.21, ALogP 3.9, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CO[C@H]1CCN2CCCC[C@@H]2[C@H]1c1ccccc1.Cl
InChIKey: WDSMSCHEQIXUJD-GBEOHXTHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 245.37, ALogP 3.04, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CC[C@@H]1CCN2CCCC[C@@H]2[C@H]1c1ccccc1.Cl
InChIKey: XJNKFUUVWLYXGD-XJEXWWMKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 243.39, ALogP 4.05, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CC[C@@H]1CCN2CCCC[C@@H]2[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIKey: HUUJMSFYDLFPNY-PFPPSEMHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 3.44 nM (pChEMBL 8.460000038146973)
Descriptors: MW 312.28, ALogP 5.36, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)[C@H]1CCCCN1.Cl
InChIKey: DVEWKRYAJZPASK-OJERSXHUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 267.76, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Cl.O[C@H]1CCN2CCCC[C@@H]2[C@H]1c1ccccc1
InChIKey: ZYCQOOTTYWMTMZ-USAYTKQKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 231.34, ALogP 2.39, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CC[C@H]1CCN2CCCC[C@@H]2[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIKey: HUUJMSFYDLFPNY-YGCKJKTASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 4.12 nM (pChEMBL 8.380000114440918)
Descriptors: MW 312.28, ALogP 5.36, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): Cl.c1ccc(CC2CCCCN2)cc1
InChIKey: QJPBYKFOQQDQSA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 175.28, ALogP 2.37, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): CC(C)N1CCC(C(CN2CCN(CCCc3ccc(F)cc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: KOKUHWKIBHIENK-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,D-Phe7]alphaMSH from human MC4R expressed in COS7 cells
Measurement: IC50 = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 545.76, ALogP 7.09, HBA 3, HBD 0, PSA 9.72, QED 0.27
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(NCC(=O)O)c2)N=C(C2CCCCC2)c2ccccc21.Cl
InChIKey: QCOBAQOMENOYBE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 547.66, ALogP 4.96, HBA 6, HBD 3, PSA 131.41, QED 0.41
Compound (SMILES): Cc1cccc(C)c1Nc1ncc(-c2cccc(OCCN3CCCC3)c2)n2cncc12.Cl
InChIKey: BSTFJGQIBMKGMB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 427.55, ALogP 5.23, HBA 6, HBD 1, PSA 54.69, QED 0.44
Compound (SMILES): Cc1cccc(C)c1Nc1ncc(-c2ccc(OCC3CCCN(C)C3)cc2)n2cncc12.Cl
InChIKey: LOSGPNWYZDEGGT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.58, ALogP 5.48, HBA 6, HBD 1, PSA 54.69, QED 0.43
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(F)cn12.Cl
InChIKey: RXZXPYQRAAFEGO-MYHMWQFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110-alpha expressed in SF9/Baculovirus system by SPA
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 391.38, ALogP 2.34, HBA 7, HBD 0, PSA 110.18, QED 0.38
Compound (SMILES): Cc1ccc2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)n2c1.Cl
InChIKey: DRJWGGFLADGATI-ZIOFAICLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110-alpha expressed in SF9/Baculovirus system by SPA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 387.42, ALogP 2.51, HBA 7, HBD 0, PSA 110.18, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)n2c1.Cl
InChIKey: OGCAJZYPDVQCGJ-YUZSSDIYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110-alpha expressed in SF9/Baculovirus system by SPA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 445.46, ALogP 2.38, HBA 9, HBD 0, PSA 136.48, QED 0.24
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(C(N)=O)cn12.Cl
InChIKey: WNVLOMFCMOBSAS-NFLPFLSFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110-alpha expressed in SF9/Baculovirus system by SPA
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 416.42, ALogP 1.3, HBA 8, HBD 1, PSA 153.27, QED 0.36
Compound (SMILES): Cc1ccccc1C(c1ccccc1)N1CCC(O)(c2ccccc2)CC1.Cl
InChIKey: AKLFWARHTOZNAH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][14Tyr]nociceptin FQ from human cloned NOP receptor expressed in CHO cell membranes
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 357.5, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Cl)cn12.Cl
InChIKey: AWJPIVFXQPPLMG-MYHMWQFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110-alpha expressed in SF9/Baculovirus system by SPA
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 407.84, ALogP 2.86, HBA 7, HBD 0, PSA 110.18, QED 0.37
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCC(=O)O)C(C)C)ccc1OC.Cl
InChIKey: YEHGVHAPOXQIIT-RKBSWOHJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 496.65, ALogP 2.62, HBA 7, HBD 4, PSA 140.34, QED 0.23
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCCO)C(C)C)ccc1OC.Cl
InChIKey: TZSCBTKDLBVRRG-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 496.69, ALogP 2.92, HBA 7, HBD 4, PSA 123.27, QED 0.22
Compound (SMILES): CCOC(=O)CCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C.Cl
InChIKey: WDUYTYMSTKDJPM-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 524.7, ALogP 3.1, HBA 8, HBD 3, PSA 129.34, QED 0.19
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN(C)C)C(C)C)ccc1OC.Cl
InChIKey: XCUVAGCWFUNAOK-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 495.71, ALogP 2.71, HBA 7, HBD 3, PSA 106.28, QED 0.27
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCN)C(C)C)ccc1OC.Cl
InChIKey: GREDYIFMVGERFQ-HBEUCGSTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 481.68, ALogP 2.49, HBA 7, HBD 4, PSA 129.06, QED 0.24
Compound (SMILES): CNCCNc1nc2cc3ccccc3cc2n2c(C)cnc12.Cl
InChIKey: QUJPNNBYBPMUCK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 305.39, ALogP 2.98, HBA 5, HBD 2, PSA 54.25, QED 0.45
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(=O)N2CCOCC2)C(C)C)ccc1OC.Cl
InChIKey: TZXOCMYOCGVEOT-ZDBLQOHUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 579.78, ALogP 2.78, HBA 8, HBD 3, PSA 132.58, QED 0.21
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN2CCCCC2)C(C)C)ccc1OC.Cl
InChIKey: QBKHAHLMQWCIOV-ZDBLQOHUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 535.77, ALogP 3.63, HBA 7, HBD 3, PSA 106.28, QED 0.25
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN2CCOCC2)C(C)C)ccc1OC.Cl
InChIKey: CZBFLFVGCLESKH-RQWUYHMCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 537.74, ALogP 2.48, HBA 8, HBD 3, PSA 115.51, QED 0.24
Compound (SMILES): COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC.Cl.Cl
InChIKey: YWGBSQSTVUVMMZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 666.99, ALogP 7.65, HBA 6, HBD 0, PSA 65.56, QED 0.09
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN2C[C@@H](C)O[C@@H](C)C2)C(C)C)ccc1OC.Cl
InChIKey: IQLJEZLHLXQMFA-PWTXJWSBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 565.8, ALogP 3.26, HBA 8, HBD 3, PSA 115.51, QED 0.23
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCC(C)(C)N2CCOCC2)C(C)C)ccc1OC.Cl
InChIKey: QDZHEEMIMLOZJV-ZDBLQOHUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 565.8, ALogP 3.26, HBA 8, HBD 3, PSA 115.51, QED 0.23
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCN2CCOCC2)C(C)C)ccc1OC.Cl
InChIKey: AVYBWSYURUSEKX-ZDBLQOHUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 551.77, ALogP 2.87, HBA 8, HBD 3, PSA 115.51, QED 0.22
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN2CCSCC2)C(C)C)ccc1OC.Cl
InChIKey: YPSUHSJDGQSJFE-RQWUYHMCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 553.81, ALogP 3.19, HBA 8, HBD 3, PSA 106.28, QED 0.24
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN2CCS(=O)(=O)CC2)C(C)C)ccc1OC.Cl
InChIKey: SYKXCULHKCGIFZ-RQWUYHMCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 585.81, ALogP 1.88, HBA 9, HBD 3, PSA 140.42, QED 0.22
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCC(=O)N(C)C)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: USLZAJDPUWHLPQ-KRZJFFIJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 551.77, ALogP 3.26, HBA 7, HBD 3, PSA 123.35, QED 0.23
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@@H](C)CC(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: FVCFDIKLSOFTAA-OEYXSHLFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 537.74, ALogP 3.05, HBA 7, HBD 4, PSA 146.13, QED 0.2
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC[C@H](C)C(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: VWJXFBSKJOCKEN-OEYXSHLFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 537.74, ALogP 2.9, HBA 7, HBD 4, PSA 146.13, QED 0.2
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCOC)c1)C(C)C.Cl
InChIKey: NJONBZQGEZFRTQ-HBEUCGSTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 466.66, ALogP 3.56, HBA 6, HBD 3, PSA 103.04, QED 0.3
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCOCC)c1)C(C)C.Cl
InChIKey: IIGGPXZEZIGNFV-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.69, ALogP 3.95, HBA 6, HBD 3, PSA 103.04, QED 0.28
Compound (SMILES): Br.COc1ccc(C(=O)CC2CCN(CC3CC3)CC2)cc1
InChIKey: IQDPTOZPDGUMGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 1802 nM (pChEMBL 5.739999771118164)
Descriptors: MW 287.4, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCCC1CC2C(CC(=O)OC)C(Cc3ccccc3)CC1N2C.Cl
InChIKey: YDUZNOXGFRTZDS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: Ki = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 329.48, ALogP 3.92, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): Cl.c1ccc(CCCCOCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: UKAWJXSMMAIMAA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 337.51, ALogP 4.94, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): Cl.c1ccc(COCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: FHDJUAKVHGXCAT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.43, ALogP 4.12, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Cl.Oc1ccc(CN2CCC(COCc3ccc(F)cc3)CC2)cc1
InChIKey: DGZNPVKNYLQMJQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 3135 nM (pChEMBL 5.5)
Descriptors: MW 329.42, ALogP 3.96, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Cl.OC(Cc1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: RQUDSZHHVQDPNA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 295.43, ALogP 3.5, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): Cl.Fc1ccc(COCC2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: VRNPVCKMJKGWLI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.47, ALogP 4.69, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): Br.O=C(CC1CCN(CC2CC2)CC1)c1ccc(Cl)cc1
InChIKey: NRXKEUGAMRRAND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 2004 nM (pChEMBL 5.699999809265137)
Descriptors: MW 291.82, ALogP 4.03, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): Br.O=C(CC1CCN(CCC2CC2)CC1)c1ccc(F)cc1
InChIKey: SXRBRZZPZKSQME-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 289.39, ALogP 3.91, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): Cl.c1ccc(CN2CCC(COC3CCCCC3)CC2)cc1
InChIKey: LLYQJUQOPSOEQE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.45, ALogP 4.25, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): COC(=O)CC1C(Cc2ccccc2)CC2CCC1N2C.Cl
InChIKey: UHRGAWNJLWYFLS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 287.4, ALogP 2.89, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cl.Fc1ccc(COCC2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)cc1
InChIKey: CWOKHVLUIZBHTI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 419.54, ALogP 5.83, HBA 3, HBD 0, PSA 21.7, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1.Cl.Cl
InChIKey: JZZFDCXSFTVOJY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): Cl.O.OC(Cc1ccc(F)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: QAPGNWANKGZGCH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 313.42, ALogP 3.64, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CSc1ccc(OCC2CCN(CC3CC3)CC2)cc1.Cl
InChIKey: GMDTXMJSJXCQHN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 1979 nM (pChEMBL 5.699999809265137)
Descriptors: MW 291.46, ALogP 3.91, HBA 3, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): Cl.Fc1ccc(OCC2CCN(CCc3ccc(Cl)cc3)CC2)cc1
InChIKey: KPQKGYILQXASNB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 347.86, ALogP 4.81, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COC(=O)c1ccc(COCC2CCN(Cc3ccccc3)CC2)cc1.Cl.O
InChIKey: ZHMTXVWMDWBEBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 353.46, ALogP 3.9, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CC(=O)OCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1.Cl
InChIKey: LEYSSGPRVSMMQJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Effective concentration was evaluated against Muscarinic acetylcholine receptor M5 expressed in A9 L cells
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 415.51, ALogP 1.25, HBA 10, HBD 0, PSA 92.24, QED 0.33
Compound (SMILES): Cl.Fc1ccc(COCC2CCN(CC3CCCCC3)CC2)cc1
InChIKey: RSZDZILEDUMCDB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 319.46, ALogP 4.63, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): COc1nsnc1OCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1.Cl
InChIKey: QFEZMJMPOGYHNM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration was evaluated against Muscarinic acetylcholine receptor M1 expressed in A9 L cells
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 487.6, ALogP 1.62, HBA 13, HBD 0, PSA 110.18, QED 0.32
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)N3CCN(C)CC3)C2=O)c1.Cl
InChIKey: IXMWYDQTCXTTDV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 524.63, ALogP 3.1, HBA 5, HBD 2, PSA 97.35, QED 0.54
Compound (SMILES): Cl.O=C(/C=C/c1ccccc1)CCN1CCOCC1
InChIKey: GWNLEXKNAOCIOV-UHDJGPCESA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2474 nM (pChEMBL 5.610000133514404)
Descriptors: MW 245.32, ALogP 1.99, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CCCCCN1CCC(COCc2ccc(F)cc2)CC1.Cl
InChIKey: JUPHDWMHHFHELC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 1321 nM (pChEMBL 5.880000114440918)
Descriptors: MW 293.43, ALogP 4.24, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): Cl.OC(CC1CCN(Cc2ccccc2)CC1)c1ccc(C(F)(F)F)cc1
InChIKey: OLIUKPJFUPMMRS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.42, ALogP 5.04, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Cl.Fc1c(F)c(F)c(OCC2CCN(CC3CC3)CC2)c(F)c1F
InChIKey: FWYDFWDNCYQWAB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 5684 nM (pChEMBL 5.25)
Descriptors: MW 335.32, ALogP 3.88, HBA 2, HBD 0, PSA 12.47, QED 0.46
Compound (SMILES): CCNc1ccc(OCC2CCN(CC3CC3)CC2)cc1.Cl.O
InChIKey: OWBWCVASCAZOMQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.44, ALogP 3.62, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): Cl.Clc1ccc(OCC2CCN(CC3CC3)CC2)cc1Cl
InChIKey: IBICIABHVQHDBW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 1652 nM (pChEMBL 5.78000020980835)
Descriptors: MW 314.26, ALogP 4.49, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Cl.c1ccc(CCCCCOCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: XLKQXGUGQXPZJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 351.53, ALogP 5.33, HBA 2, HBD 0, PSA 12.47, QED 0.54
Compound (SMILES): Cl.c1ccc(CN2CCC(COc3ccc4ccccc4n3)CC2)cc1
InChIKey: RTDFJZPBTKBOPL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.45, ALogP 4.53, HBA 3, HBD 0, PSA 25.36, QED 0.69
Compound (SMILES): Br.CCCN(CCCc1ccc(O)cc1)CCc1ccc(Cl)c(O)c1
InChIKey: GSFONQNDUKKYIK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against [3H]spiperone in Rat Striatal membrane
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 347.89, ALogP 4.64, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): CCOCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1.Cl
InChIKey: NVSMPHKVKRYAAL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration was evaluated against Muscarinic acetylcholine receptor M1 expressed in A9 L cells
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.53, ALogP 1.72, HBA 9, HBD 0, PSA 75.17, QED 0.41
Compound (SMILES): Br.CCCN(CCC)CCc1ccc(Cl)c(O)c1
InChIKey: LNIJWOHMMLQTBU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against [3H]spiperone in Rat Striatal membrane
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 255.79, ALogP 3.71, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: ZIMVVGOAOKKAAB-PFEQFJNWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Dopamine receptor D2 affinity was tested in vitro against corpus striatum from rat brain membranes
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 281.36, ALogP 3.24, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): Br.NCCc1ccc(Cl)c(O)c1
InChIKey: XZKMQVGGVMQCPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against [3H]spiperone in Rat Striatal membrane
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 171.63, ALogP 1.55, HBA 2, HBD 2, PSA 46.25, QED 0.71
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CCNC[C@@H]3c3ccccc3)c2=O)cc1.Cl
InChIKey: XNSUGKSJDWMFDP-RTDQFXPUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for cAMP accumulation relative to alpha-MSH at human MC4R
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 603.19, ALogP 5.88, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CCC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIKey: WGOKOSMDAWSPBT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-1)
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 393.53, ALogP 4.75, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): Cl.Fc1ccc(COCC2CCN(Cc3cccc4ccccc34)CC2)cc1
InChIKey: PRMKUAMUPDUVMJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 363.48, ALogP 5.41, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): Br.CCCN(CCc1ccccc1)CCc1cccc(O)c1
InChIKey: YTSAJLLRPABZHA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against [3H]spiperone in Rat Striatal membrane
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 283.42, ALogP 3.89, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Cl.Fc1ccc(COCC2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)cc1
InChIKey: LFWJAUQKRIGDLF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 389.51, ALogP 5.92, HBA 2, HBD 0, PSA 12.47, QED 0.5
Compound (SMILES): Cl.Clc1ccc(OCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: TXHNTFKGMPOWPS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 4212 nM (pChEMBL 5.380000114440918)
Descriptors: MW 315.84, ALogP 4.63, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Br.C=CCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: LRQIVCBYMGMPLT-XFULWGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Dopamine receptor D2 affinity was tested in vitro against corpus striatum from rat brain membranes
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 293.37, ALogP 3.41, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): COc1ccc(OCC2CCN(CC3CC3)CC2)cc1.Cl.O
InChIKey: WKNUYFSSTHKNLC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.39, ALogP 3.2, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): Cl.Fc1ccc(COCC2CCN(Cc3ccc4ccccc4c3)CC2)cc1
InChIKey: KBVXLYLTTPMKBJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 363.48, ALogP 5.41, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): Cl.OCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: KTPLTHGGUDZSTN-PFEQFJNWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Dopamine receptor D2 affinity was tested in vitro against corpus striatum from rat brain membranes
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 297.35, ALogP 2.21, HBA 4, HBD 3, PSA 63.93, QED 0.74
Compound (SMILES): Br.CN(C)c1ccc(C(=O)CC2CCN(CC3CC3)CC2)cc1.O
InChIKey: SKAMEXAFLYMZQW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.45, ALogP 3.45, HBA 3, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC(C)CNC(=O)[C@H]3CNCC[C@@H]3c3ccccc3)c2=O)cc1.Cl
InChIKey: LSLACZMNCWSUGN-JUABRURDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for cAMP accumulation relative to alpha-MSH at human MC4R
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 603.19, ALogP 5.73, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(C(C)CCNC(=O)[C@H]3CNCC[C@@H]3c3ccccc3)c2=O)cc1.Cl
InChIKey: YALZTSYWCHRMDT-HAQOPDRESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for cAMP accumulation relative to alpha-MSH at human MC4R
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 603.19, ALogP 6.05, HBA 7, HBD 2, PSA 85.25, QED 0.23
Compound (SMILES): Cc1ccc2cccc(OCc3c(N4CCCC4=O)ccc(-n4cccc4CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3N3CCCC3=O)c2n1.Cl
InChIKey: FELHVZRTSZIUKF-YHLMHSEJSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of the specific binding of [3H]BK to human recombinant Bradykinin receptor B2 expressed in CHO cells.
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 722.85, ALogP 6.62, HBA 7, HBD 1, PSA 117.08, QED 0.15
Compound (SMILES): Cl.O.O=C(CC1CCN(CC2CC2)CC1)c1ccc(C(F)(F)F)cc1
InChIKey: CGQLCDQTGLMVNW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 4.4, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Cl.c1cn(-c2ccc(-c3[nH]c(-c4ccc(-n5ccnc5)cc4)c4c3CCCC4)cc2)cn1
InChIKey: XMCXSMNWYNIVCS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 405.51, ALogP 5.6, HBA 4, HBD 1, PSA 51.43, QED 0.42
Compound (SMILES): Cc1ccc2cccc(OCc3c(C(=O)N(C)C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3C(=O)N(C)C)c2n1.Cl
InChIKey: XMXCXVKFPCCIJJ-NEMIEIFKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of the specific binding of [3H]BK to human recombinant Bradykinin receptor B2 expressed in CHO cells.
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 678.79, ALogP 4.02, HBA 7, HBD 1, PSA 132.46, QED 0.24
Compound (SMILES): Cc1ccc2cccc(OCc3c(/C=C/c4ccncc4)ccc(-n4cccc4CNC(=O)/C=C/c4ccc(/C=C/c5ccncc5)nc4)c3/C=C/c3ccncc3)c2n1.Cl.Cl.Cl
InChIKey: WWUXNSOAPCQHHX-AUNOBHPGSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of the specific binding of [3H]BK to human recombinant Bradykinin receptor B2 expressed in CHO cells.
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 783.94, ALogP 10.33, HBA 8, HBD 1, PSA 107.71, QED 0.11
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccsc4)CC3)c2cc1OC.Cl
InChIKey: QYQRTTJVNPEDTI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Mast/stem cell growth factor receptor (c-kit) autophosphorylation
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 399.48, ALogP 3.06, HBA 7, HBD 1, PSA 79.82, QED 0.73
Compound (SMILES): CN(C)C(=N)NC(=N)N.Cl
InChIKey: OETHQSJEHLVLGH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 129.17, ALogP -1.03, HBA 2, HBD 4, PSA 88.99, QED 0.25
Compound (SMILES): CCC1=CC2CC(C1)Cc1nc3ccccc3c(N)c12.Cl
InChIKey: KZEUEEDMTMTYKT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against acetylcholinesterase of human erythrocytes
Measurement: IC50 = 76.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 264.37, ALogP 4.2, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): CN(CCC1CCN(Cc2ccccc2)CC1)C(=O)c1ccc(S(=O)(=O)Cc2ccccc2)cc1.Cl
InChIKey: PGGCKJQZYSSGNI-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: In vitro inhibitory concentration against Butyrylcholinesterase obtained from rat plasma
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 490.67, ALogP 5.03, HBA 4, HBD 0, PSA 57.69, QED 0.42
Compound (SMILES): Cc1ccc2cccc(OCc3c(N4CCCC4=O)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3N3CCCC3=O)c2n1.Cl
InChIKey: UMXIQWFKVFANFG-NEMIEIFKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of the specific binding of [3H]BK to human recombinant Bradykinin receptor B2 expressed in CHO cells.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 714.82, ALogP 5.3, HBA 7, HBD 1, PSA 132.46, QED 0.21
Compound (SMILES): Cl.N#C/C(C(=O)Nc1ccc(N)cc1)=C(/O)C1CC1
InChIKey: KMKJWVQYFCHGCZ-AFEZEDKISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 243.27, ALogP 1.95, HBA 4, HBD 3, PSA 99.14, QED 0.33
Compound (SMILES): CN(C)C[C@@H](c1ccccc1)[C@@H](O)c1ccccc1.Cl
InChIKey: WSDLKTZBSNTKJA-QJHJCNPRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]- nisoxatine and the compound at human Norepinephrine transporter
Measurement: Kd = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 255.36, ALogP 3.07, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CC(C)(C)[C@H](O)[C@@H](CN)c1ccc2ccccc2c1.Cl
InChIKey: JTDIXQXYTWHVIP-IDVLALEDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]- nisoxatine and the compound at human Norepinephrine transporter
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 257.38, ALogP 3.29, HBA 2, HBD 2, PSA 46.25, QED 0.89
Compound (SMILES): CN[C@@H]1CC(c2ccc(Cl)c(Cl)c2OC)c2ccc(OC)cc21.Cl
InChIKey: YQBUAYMUHHXNFX-SJECBDQJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter labeled with [125 I]RTI-55
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 352.26, ALogP 4.81, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): CN[C@H]1c2cc(OC)ccc2C(c2ccc(Cl)c(Cl)c2)[C@@H]1O.Cl
InChIKey: COBDDYICIPNYIB-YSQHTBMVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter labeled with [125 I]RTI-55
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 338.23, ALogP 3.77, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): CN[C@@H]1CC(c2ccc(Cl)c(Cl)c2)c2c(OC)cccc21.Cl
InChIKey: HMJYXAPMJWZFKO-LTXLLRJYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter labeled with [125 I]RTI-55
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CN(C)C[C@@H](c1ccccc1)[C@@H](O)C(C)(C)C.Cl
InChIKey: UEKLEFLNJKLESJ-LMRHVHIWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]- nisoxatine and the compound at human Norepinephrine transporter
Measurement: Kd = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 235.37, ALogP 2.74, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Cl.NC[C@@H](c1ccccc1)[C@@H](O)c1ccccc1
InChIKey: JGYZGTZUFGVWMT-YYLIZZNMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]- nisoxatine and the compound at human Norepinephrine transporter
Measurement: Kd = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 227.31, ALogP 2.46, HBA 2, HBD 2, PSA 46.25, QED 0.84
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C.Cl
InChIKey: GGXMMKZSQOCHQD-LWULZXKLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 553.79, ALogP 4.46, HBA 5, HBD 5, PSA 124.68, QED 0.24
Compound (SMILES): CN[C@@H]1CC(c2ccc(Cl)c(Cl)c2)c2cc(OC)ccc21.Cl
InChIKey: XFAYETWMFPXOGX-RVFRADKHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter labeled with [125 I]RTI-55
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CN[C@@H]1CC(c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21.Cl
InChIKey: YSBSWMCGYNESAQ-RVFRADKHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter labeled with [125 I]RTI-55
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88