lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCCCCO)nc(-c3cccnc3)n2)c1
InChIKey: VYYSZAXRETVINX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 455.52, ALogP 3.79, HBA 9, HBD 3, PSA 132.77, QED 0.32
Compound (SMILES): Cc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCCN3CCOCC3)nc(-c3cccnc3)n2)c1
InChIKey: SQHQTOOAHYXFTB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.58, ALogP 3.35, HBA 10, HBD 2, PSA 125.01, QED 0.38
Compound (SMILES): Cc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCCCN3CCOCC3)nc(-c3cccnc3)n2)c1
InChIKey: YQMQONLFNKOWAC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 510.6, ALogP 3.74, HBA 10, HBD 2, PSA 125.01, QED 0.32
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: OVDSPTSBIQCAIN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 529.03, ALogP 5.4, HBA 8, HBD 2, PSA 82.62, QED 0.38
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cnn(-c3ccc(F)cc3)c2)[C@@H](O)[C@H]1O
InChIKey: ITCAMHKBWAUSKR-IKEGABRUSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminally FLAG-tagged wild type EZH2 in EZH2/SUZ12/EED/RbAp48 complex (unknown origin) expressed in baculovirus infected in SF9 cells assessed as inhibition of methylation of nucleosomes at H3K27 by scintillation counting in presence of [3H]SAM
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 557.61, ALogP 0.12, HBA 13, HBD 5, PSA 192.25, QED 0.17
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cc3n(n2)CCN(Cc2ccccc2)C3)[C@@H](O)[C@H]1O
InChIKey: UOHKGDRZRXXKGI-BKPJCRJXSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminally FLAG-tagged wild type EZH2 in EZH2/SUZ12/EED/RbAp48 complex (unknown origin) expressed in baculovirus infected in SF9 cells assessed as inhibition of methylation of nucleosomes at H3K27 by scintillation counting in presence of [3H]SAM
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 608.73, ALogP 0.01, HBA 14, HBD 5, PSA 195.49, QED 0.14
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cc(C3CCC3)[nH]n2)[C@@H](O)[C@H]1O
InChIKey: YOYLKNZCYSUTTL-HMINOLKYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminally FLAG-tagged wild type EZH2 in EZH2/SUZ12/EED/RbAp48 complex (unknown origin) expressed in baculovirus infected in SF9 cells assessed as inhibition of methylation of nucleosomes at H3K27 by scintillation counting in presence of [3H]SAM
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 517.62, ALogP -0.21, HBA 12, HBD 6, PSA 203.11, QED 0.19
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)[C@@H](N)CCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)n[nH]1
InChIKey: KPQHAEZHIHXVTG-PPZZINOQSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminally FLAG-tagged wild type EZH2 in EZH2/SUZ12/EED/RbAp48 complex (unknown origin) expressed in baculovirus infected in SF9 cells assessed as inhibition of methylation of nucleosomes at H3K27 by scintillation counting in presence of [3H]SAM
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 519.63, ALogP -0.18, HBA 12, HBD 6, PSA 203.11, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cc(-c3ccccc3)[nH]n2)[C@@H](O)[C@H]1O
InChIKey: RFDAVSSCZOJXSE-VQNOAORESA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of SETD7 (unknown origin) by HMT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 539.62, ALogP 0.18, HBA 12, HBD 6, PSA 203.11, QED 0.15
Compound (SMILES): CC(C)c1cc(Cn2ccc3cc(OCC(=O)O)ccc32)ccc1O
InChIKey: SNZGNNLMAUYAPS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRbeta expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 339.39, ALogP 3.98, HBA 4, HBD 2, PSA 71.69, QED 0.71
Compound (SMILES): Cc1cc2cc(OCC(=O)O)ccc2n1Cc1ccc(O)c(C(C)C)c1
InChIKey: MGYWONRBKNTYDL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRbeta expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 353.42, ALogP 4.29, HBA 4, HBD 2, PSA 71.69, QED 0.69
Compound (SMILES): Cc1cn(Cc2ccc(O)c(C(C)C)c2)c2ccc(OCC(=O)O)cc12
InChIKey: FNWZRDTVDWJDMC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRbeta expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 353.42, ALogP 4.29, HBA 4, HBD 2, PSA 71.69, QED 0.69
Compound (SMILES): Cc1cc(OCC(=O)O)cc2ccn(Cc3ccc(O)c(C(C)C)c3)c12
InChIKey: FFXFRSBACWMSRN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRbeta expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 353.42, ALogP 4.29, HBA 4, HBD 2, PSA 71.69, QED 0.69
Compound (SMILES): CC(C)c1cc(Cn2ccc3cc(OCC(=O)O)cc(Cl)c32)ccc1O
InChIKey: RBHIMHLGJJQJIH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRbeta expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 373.84, ALogP 4.64, HBA 4, HBD 2, PSA 71.69, QED 0.66
Compound (SMILES): Cc1cc(OCC(=O)O)cc2cc(C)n(Cc3ccc(O)c(C(C)C)c3)c12
InChIKey: PDAXFQMIZAKQJA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRbeta expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 367.45, ALogP 4.6, HBA 4, HBD 2, PSA 71.69, QED 0.67
Compound (SMILES): Cc1cc2cc(OCC(=O)O)cc(Cl)c2n1Cc1ccc(O)c(C(C)C)c1
InChIKey: FUFXWRGYNXSPCJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRbeta expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 387.86, ALogP 4.94, HBA 4, HBD 2, PSA 71.69, QED 0.63
Compound (SMILES): Cc1cn(Cc2ccc(O)c(C(C)C)c2)c2c(C)cc(OCC(=O)O)cc12
InChIKey: HOXBAMMKYXXSDU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRbeta expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 367.45, ALogP 4.6, HBA 4, HBD 2, PSA 71.69, QED 0.67
Compound (SMILES): Cc1cn(Cc2ccc(O)c(C(C)C)c2)c2c(Cl)cc(OCC(=O)O)cc12
InChIKey: STVZWNXXTLIUCO-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRalpha expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 387.86, ALogP 4.94, HBA 4, HBD 2, PSA 71.69, QED 0.63
Compound (SMILES): Cc1cn(Cc2ccc(O)c(C(C)(C)C)c2)c2ccc(OCC(=O)O)cc12
InChIKey: UUSGOCUCTMEHCS-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRalpha expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 9.98 nM (pChEMBL 8)
Descriptors: MW 367.45, ALogP 4.46, HBA 4, HBD 2, PSA 71.69, QED 0.7
Compound (SMILES): Cc1cn(Cc2ccc(O)c(Cc3ccccc3)c2)c2ccc(OCC(=O)O)cc12
InChIKey: JPWASSPFVOQUGD-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRalpha expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 36.53 nM (pChEMBL 7.440000057220459)
Descriptors: MW 401.46, ALogP 4.76, HBA 4, HBD 2, PSA 71.69, QED 0.47
Compound (SMILES): Cc1cn(Cc2ccc(O)c(C3CCCC3)c2)c2ccc(OCC(=O)O)cc12
InChIKey: YFOCJSIVBNCBRF-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRalpha expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 32.33 nM (pChEMBL 7.489999771118164)
Descriptors: MW 379.46, ALogP 4.82, HBA 4, HBD 2, PSA 71.69, QED 0.64
Compound (SMILES): Cc1cn(Cc2ccc(O)c(CC3CCCCC3)c2)c2ccc(OCC(=O)O)cc12
InChIKey: XOWRCJDIPFJXGF-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRalpha expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 46.55 nM (pChEMBL 7.329999923706055)
Descriptors: MW 407.51, ALogP 5.29, HBA 4, HBD 2, PSA 71.69, QED 0.56
Compound (SMILES): Cc1cn(Cc2ccc(O)c(-c3ccccc3)c2)c2ccc(OCC(=O)O)cc12
InChIKey: QHGINVPICCDABE-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRalpha expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 89.89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 387.44, ALogP 4.83, HBA 4, HBD 2, PSA 71.69, QED 0.5
Compound (SMILES): Cc1cn(Cc2ccc(O)c(C3CCCCC3)c2)c2ccc(OCC(=O)O)cc12
InChIKey: LDLCVNDDYJKRGP-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRalpha expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 199.97 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.48, ALogP 5.21, HBA 4, HBD 2, PSA 71.69, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(C)c(OC)c(C(=O)NC3CCCCCC3)c2)cc1
InChIKey: BVCVALLHOYGUPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 5.13, HBA 3, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(C)c(OC)c(C(=O)N[C@H]3CC[C@H](C)CC3)c2)cc1
InChIKey: CDHDCBDWARTIEL-RHDGDCLCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 4.99, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): COc1ccc(-c2cc(C)c(OC)c(C(=O)N[C@H]3CC[C@@H](C)CC3)c2)cc1
InChIKey: CDHDCBDWARTIEL-GLRZTSSQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 4.99, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): COc1c(C)cc(-c2ccccc2)cc1C(=O)NC1CCCCCC1
InChIKey: JWPRLTRMNRVCLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 337.46, ALogP 5.12, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): COc1c(C)cc(-c2ccccc2)cc1C(=O)N[C@H]1CC[C@H](C)CC1
InChIKey: KRGFHHINRCXTQO-RHDGDCLCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 337.46, ALogP 4.98, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1c(C)cc(-c2ccccc2)cc1C(=O)N[C@H]1CC[C@@H](C)CC1
InChIKey: KRGFHHINRCXTQO-GLRZTSSQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 337.46, ALogP 4.98, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1c(C)cc(-c2ccc(F)cc2)cc1C(=O)NC1CCCCCC1
InChIKey: HTDJFIUVOFCYFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 355.45, ALogP 5.26, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): COc1c(C)cc(-c2ccc(F)cc2)cc1C(=O)N[C@H]1CC[C@H](C)CC1
InChIKey: ZVABXXHXRVMFOZ-QUWSVYMGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 355.45, ALogP 5.12, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): COc1c(C)cc(-c2ccc(F)cc2)cc1C(=O)N[C@H]1CC[C@@H](C)CC1
InChIKey: ZVABXXHXRVMFOZ-DHFPXDALSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 355.45, ALogP 5.12, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CCCCc1cc(-c2ccc(OC)cc2)cc(C(=O)NC2CCCCCC2)c1OC
InChIKey: AUWUESCHMQVOMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 1494 nM (pChEMBL 5.829999923706055)
Descriptors: MW 409.57, ALogP 6.17, HBA 3, HBD 1, PSA 47.56, QED 0.53
Compound (SMILES): CCCCc1cc(-c2ccc(OC)cc2)cc(C(=O)N[C@H]2CC[C@H](C)CC2)c1OC
InChIKey: JTFJYYBSYWLXBV-LBZQVFOQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 409.57, ALogP 6.02, HBA 3, HBD 1, PSA 47.56, QED 0.58
Compound (SMILES): CCCCc1cc(-c2ccc(OC)cc2)cc(C(=O)N[C@H]2CC[C@@H](C)CC2)c1OC
InChIKey: JTFJYYBSYWLXBV-CXGRPWHSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 409.57, ALogP 6.02, HBA 3, HBD 1, PSA 47.56, QED 0.58
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(/C=N/O)cc1
InChIKey: NIDDHYAQKFHAMY-GZTJUZNOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 285.3, ALogP 2.57, HBA 4, HBD 2, PSA 79.12, QED 0.49
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(/C=N/O)cc1
InChIKey: NIDDHYAQKFHAMY-VUVCFOEZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.3, ALogP 2.57, HBA 4, HBD 2, PSA 79.12, QED 0.49
Compound (SMILES): CO/N=C/c1ccc(OC(Cc2ccccc2)C(=O)[O-])cc1.[Na+]
InChIKey: GOHKAXAPVXIHFB-XMMWENQYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 299.33, ALogP 2.74, HBA 4, HBD 1, PSA 68.12, QED 0.63
Compound (SMILES): CCCO/N=C/c1ccc(OC(Cc2ccccc2)C(=O)O)cc1
InChIKey: IWSCXGUAATYWAZ-XSFVSMFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.38, ALogP 3.52, HBA 4, HBD 1, PSA 68.12, QED 0.43
Compound (SMILES): CCCO/N=C/c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: IWSCXGUAATYWAZ-OFBHVFLISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 327.38, ALogP 3.52, HBA 4, HBD 1, PSA 68.12, QED 0.43
Compound (SMILES): CCCCO/N=C/c1ccc(OC(Cc2ccccc2)C(=O)O)cc1
InChIKey: WXQNSDJOUMAZCA-RCCKNPSSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 341.41, ALogP 3.91, HBA 4, HBD 1, PSA 68.12, QED 0.4
Compound (SMILES): CC(C)O/N=C/c1ccc(OC(Cc2ccccc2)C(=O)[O-])cc1.[Na+]
InChIKey: FDZJNJQJODRPQU-UNUAAEKOSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 327.38, ALogP 3.52, HBA 4, HBD 1, PSA 68.12, QED 0.59
Compound (SMILES): CC(C)CO/N=C/c1ccc(OC(Cc2ccccc2)C(=O)[O-])cc1.[Na+]
InChIKey: DFIVHRNLFCZYEL-PGCULMPHSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 341.41, ALogP 3.77, HBA 4, HBD 1, PSA 68.12, QED 0.56
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(/C=N/OCc2ccccc2)cc1
InChIKey: FHVKUUAXZYQIOZ-LFVJCYFKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 375.42, ALogP 4.31, HBA 4, HBD 1, PSA 68.12, QED 0.45
Compound (SMILES): O=C([O-])C(Cc1ccccc1)Oc1ccc(/C=N/OCCc2ccccc2)cc1.[Na+]
InChIKey: XUVGAFJWDNYKJV-LHSXHHQOSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 389.45, ALogP 4.35, HBA 4, HBD 1, PSA 68.12, QED 0.32
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(/C=N/OCCCc2ccccc2)cc1
InChIKey: HYPIGIJOJJXESE-LGUFXXKBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 403.48, ALogP 4.74, HBA 4, HBD 1, PSA 68.12, QED 0.29
Compound (SMILES): C/C(=N\O)c1ccc(OC(Cc2ccccc2)C(=O)O)cc1
InChIKey: KQBVZLWBSYBRAZ-LDADJPATSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 299.33, ALogP 2.96, HBA 4, HBD 2, PSA 79.12, QED 0.49
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(/C(=N/O)c2ccccc2)cc1
InChIKey: IWTLNJQKTZXKAR-XTQSDGFTSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 361.4, ALogP 3.99, HBA 4, HBD 2, PSA 79.12, QED 0.38
Compound (SMILES): CCCO/N=C(\c1ccccc1)c1ccc(OC(Cc2ccccc2)C(=O)O)cc1
InChIKey: FCICCMFKBFJZJT-SHHOIMCASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.48, ALogP 4.94, HBA 4, HBD 1, PSA 68.12, QED 0.3
Compound (SMILES): CCCO/N=C(/c1ccccc1)c1ccc(OC(Cc2ccccc2)C(=O)O)cc1
InChIKey: FCICCMFKBFJZJT-LCUIJRPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 403.48, ALogP 4.94, HBA 4, HBD 1, PSA 68.12, QED 0.3
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1CCF
InChIKey: IGCXZQHAUNGWFU-XNCYAKTISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human recombinant mu opioid receptor expressed in HEK cells after 60 mins
Measurement: Ki = 13.23 nM (pChEMBL 7.880000114440918)
Descriptors: MW 511.68, ALogP 4.23, HBA 5, HBD 3, PSA 76.04, QED 0.49
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1CCCF
InChIKey: CREDBFDHPABKBD-MCLRFQSUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human recombinant mu opioid receptor expressed in HEK cells after 60 mins
Measurement: Ki = 19.61 nM (pChEMBL 7.710000038146973)
Descriptors: MW 525.71, ALogP 4.62, HBA 5, HBD 3, PSA 76.04, QED 0.45
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(OCCF)cc2CN1
InChIKey: GLYMNHHFYBKIMM-XNCYAKTISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human recombinant mu opioid receptor expressed in HEK cells after 60 mins
Measurement: Ki = 63.08 nM (pChEMBL 7.199999809265137)
Descriptors: MW 511.68, ALogP 4.2, HBA 5, HBD 3, PSA 73.83, QED 0.47
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(OCCCF)cc2CN1
InChIKey: IECLOJOEQKLKIS-MCLRFQSUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human recombinant mu opioid receptor expressed in HEK cells after 60 mins
Measurement: Ki = 57.52 nM (pChEMBL 7.239999771118164)
Descriptors: MW 525.71, ALogP 4.59, HBA 5, HBD 3, PSA 73.83, QED 0.4
Compound (SMILES): O=C1COc2cc(-c3cccnc3)ccc2N1
InChIKey: GFBAAMCNXBMJKQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of CYP11B1 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured after 25 mins by HPLC analysis
Measurement: IC50 = 1312 nM (pChEMBL 5.880000114440918)
Descriptors: MW 226.24, ALogP 2.08, HBA 3, HBD 1, PSA 51.22, QED 0.81
Compound (SMILES): CN1C(=O)COc2cc(-c3cccnc3)ccc21
InChIKey: HVTJRSDRQJFKSG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of CYP11B1 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured after 25 mins by HPLC analysis
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 240.26, ALogP 2.1, HBA 3, HBD 0, PSA 42.43, QED 0.77
Compound (SMILES): O=C1COc2cc(-c3cncc4ccccc34)ccc2N1
InChIKey: ICCFZOCCGFQBGT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of CYP11B1 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured after 25 mins by HPLC analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 276.3, ALogP 3.23, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): O=C1CNc2cc(-c3cccnc3)ccc2N1
InChIKey: VYEXMRMIGUHUSB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of CYP11B1 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured after 25 mins by HPLC analysis
Measurement: IC50 = 3451 nM (pChEMBL 5.460000038146973)
Descriptors: MW 225.25, ALogP 2.11, HBA 3, HBD 2, PSA 54.02, QED 0.78
Compound (SMILES): CN1CC(=O)Nc2ccc(-c3cccnc3)cc21
InChIKey: DLVDKSLOILJIGT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of CYP11B1 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured after 25 mins by HPLC analysis
Measurement: IC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 239.28, ALogP 2.14, HBA 3, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): O=C1CNc2cc(-c3cncc4ccccc34)ccc2N1
InChIKey: HCBYVIIEKLFPOK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of CYP11B1 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured after 25 mins by HPLC analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 275.31, ALogP 3.27, HBA 3, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): O=C1Nc2ccc(-c3cccnc3)cc2CO1
InChIKey: SCQIOSACWDQGRD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of CYP11B1 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured after 25 mins by HPLC analysis
Measurement: IC50 = 1692 nM (pChEMBL 5.769999980926514)
Descriptors: MW 226.24, ALogP 2.81, HBA 3, HBD 1, PSA 51.22, QED 0.81
Compound (SMILES): O=C1Nc2ccc(-c3cncc4ccccc34)cc2CO1
InChIKey: OJQULHYDJOMGHK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of CYP11B1 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured after 25 mins by HPLC analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 276.3, ALogP 3.96, HBA 3, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): O=C1NCc2cc(-c3cccnc3)ccc2N1
InChIKey: GGYPNDLOEIGDJN-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of CYP11B1 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured after 25 mins by HPLC analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 225.25, ALogP 2.38, HBA 2, HBD 2, PSA 54.02, QED 0.78
Compound (SMILES): O=C1NCc2cc(-c3cncc4ccccc34)ccc2N1
InChIKey: HHCWFEYOQZOLTD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of CYP11B1 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured after 25 mins by HPLC analysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 275.31, ALogP 3.54, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CN1c2ccc(-c3cccnc3)cc2OCS1(=O)=O
InChIKey: WIFSKOWAPFMESJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of CYP11B1 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured after 25 mins by HPLC analysis
Measurement: IC50 = 7483 nM (pChEMBL 5.130000114440918)
Descriptors: MW 276.32, ALogP 1.86, HBA 4, HBD 0, PSA 59.5, QED 0.8
Compound (SMILES): COc1cc(-c2noc3ncn(-c4ccc(N5CCOCC5=O)cc4)c(=O)c23)ccc1OC(C)=O
InChIKey: CUFQRLPTBPJEHQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using chromogenic substrate S-2238 by spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 476.45, ALogP 2.34, HBA 10, HBD 0, PSA 125.99, QED 0.32
Compound (SMILES): COc1ccc(-c2noc3ncn(-c4ccc(C(=O)Nc5ccccn5)cc4)c(=O)c23)cc1
InChIKey: XKJLJXVWBJDJOU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using chromogenic substrate S-2238 by spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 439.43, ALogP 3.7, HBA 8, HBD 1, PSA 112.14, QED 0.44
Compound (SMILES): CCCC/C(=C\c1cc(-c2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: PBIVKAAJQBKJKW-OQKWZONESA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as inhibition of amyloid beta 42 formation after 24 hrs by ELISA
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 454.49, ALogP 7.61, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): CCCC/C(=C\c1cc(Oc2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: AJNMKFBCNJHDHG-CAPFRKAQSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as inhibition of amyloid beta 42 formation after 24 hrs by ELISA
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 470.49, ALogP 7.73, HBA 3, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: FGSHDGNNMTWCFI-CJLVFECKSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as inhibition of amyloid beta 42 formation after 24 hrs by ELISA
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 484.51, ALogP 7.52, HBA 3, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): CCCC/C(=C\c1cc(OC/C=C/c2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: DJWCOLZZSVTCLG-ALAPOLCNSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as inhibition of amyloid beta 42 formation after 24 hrs by ELISA
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 510.55, ALogP 8.03, HBA 3, HBD 1, PSA 55.76, QED 0.25
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(CCCC)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: IUMONHZAPCDTCK-LGUFXXKBSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as inhibition of amyloid beta 42 formation after 24 hrs by ELISA
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 540.62, ALogP 8.86, HBA 3, HBD 1, PSA 55.76, QED 0.21
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(-c3ccccc3)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: IJBRGODMQWSIBR-VFCFBJKWSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as inhibition of amyloid beta 42 formation after 24 hrs by ELISA
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 560.61, ALogP 9.19, HBA 3, HBD 1, PSA 55.76, QED 0.18
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(OCc3ccccc3)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: XSEQLFLIZFLWIS-VFCFBJKWSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as inhibition of amyloid beta 42 formation after 24 hrs by ELISA
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 590.64, ALogP 9.1, HBA 4, HBD 1, PSA 64.99, QED 0.15
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(F)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: WKHOFIOKURRMCN-RCCKNPSSSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as inhibition of amyloid beta 42 formation after 24 hrs by ELISA
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 502.5, ALogP 7.66, HBA 3, HBD 1, PSA 55.76, QED 0.22
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(Cl)c(Cl)c2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: ZCNGFVYKWOGJPL-XSFVSMFZSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as inhibition of amyloid beta 42 formation after 24 hrs by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 553.4, ALogP 8.83, HBA 3, HBD 1, PSA 55.76, QED 0.24
Compound (SMILES): CCCC/C(=C\c1cc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: JJTWGKMJWUIUPQ-DEDYPNTBSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as amyloid beta 38 formation after 24 hrs by ELISA
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 620.51, ALogP 9.56, HBA 3, HBD 1, PSA 55.76, QED 0.17
Compound (SMILES): CCCC/C(=C\c1cc(OCc2cccnc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: YOUIPMNBJFZTSO-KGENOOAVSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as amyloid beta 38 formation after 24 hrs by ELISA
Measurement: EC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 485.5, ALogP 6.92, HBA 4, HBD 1, PSA 68.65, QED 0.3
Compound (SMILES): CCCC/C(=C\c1cc(OCc2cc3ccccc3s2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: GHNMAZMUPWVZNB-PXLXIMEGSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as amyloid beta 38 formation after 24 hrs by ELISA
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 540.6, ALogP 8.74, HBA 4, HBD 1, PSA 55.76, QED 0.19
Compound (SMILES): CCCC/C(=C\c1cc(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: XPCVJODEPBFEGY-PXLXIMEGSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as amyloid beta 38 formation after 24 hrs by ELISA
Measurement: EC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 635.63, ALogP 9.66, HBA 5, HBD 1, PSA 68.65, QED 0.12
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: SQBLABNTHYWMFI-PXLXIMEGSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as amyloid beta 38 formation after 24 hrs by ELISA
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 633.59, ALogP 9.1, HBA 5, HBD 1, PSA 77.88, QED 0.12
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(-c3csc(C)n3)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: GOLACKJVVQZLIL-PCLIKHOPSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as amyloid beta 38 formation after 24 hrs by ELISA
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 581.66, ALogP 8.95, HBA 5, HBD 1, PSA 68.65, QED 0.17
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(Oc3ccccn3)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: HGXYIEKAFGIAKG-NCELDCMTSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as amyloid beta 38 formation after 24 hrs by ELISA
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 577.6, ALogP 8.71, HBA 5, HBD 1, PSA 77.88, QED 0.16
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(OCCN3CCOCC3)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: FDMWQCMAAAAAIA-SZXQPVLSSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as amyloid beta 38 formation after 24 hrs by ELISA
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 613.67, ALogP 7.23, HBA 6, HBD 1, PSA 77.46, QED 0.18
Compound (SMILES): CCCC/C(=C\c1cc(O)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: AHPGUVLNKNEVKW-RVDMUPIBSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as amyloid beta 38 formation after 24 hrs by ELISA
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 394.39, ALogP 5.65, HBA 3, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): CCCC/C(=C\c1cc(OCC(c2ccccc2)c2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: RGZUQFAMFYFJPB-SGWCAAJKSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as amyloid beta 38 formation after 24 hrs by ELISA
Measurement: EC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 574.64, ALogP 9.15, HBA 3, HBD 1, PSA 55.76, QED 0.16
Compound (SMILES): CCCC/C(=C\c1cc(OCC2CCC(C(F)(F)F)CC2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: YQTNGMRECFIVQS-RCCKNPSSSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as amyloid beta 38 formation after 24 hrs by ELISA
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 558.56, ALogP 8.69, HBA 3, HBD 1, PSA 55.76, QED 0.22
Compound (SMILES): CCCC/C(=C\c1cc(OCCc2ccc(C(F)(F)F)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: VXHKYFNGENYMQY-OQKWZONESA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as amyloid beta 38 formation after 24 hrs by ELISA
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 566.54, ALogP 8.58, HBA 3, HBD 1, PSA 55.76, QED 0.18
Compound (SMILES): CC(=O)N(C)c1ccc(C23CC4CC(CC(c5ccc(C#N)cc5)(C4)C2)C3)cc1
InChIKey: NZCHSUWJQRCSET-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [1,2,6,7-3H]progesterone from human recombinant PR LBD after 24 hrs by liquid scintillation counting analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 384.52, ALogP 5.33, HBA 2, HBD 0, PSA 44.1, QED 0.72
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc(C23CC4CC(CC(c5ccc(C#N)cc5)(C4)C2)C3)cc1
InChIKey: RORWTHZXKLWOIU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [1,2,6,7-3H]progesterone from human recombinant PR LBD after 24 hrs by liquid scintillation counting analysis
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 446.59, ALogP 6.62, HBA 2, HBD 0, PSA 44.1, QED 0.45
Compound (SMILES): COC(=O)Nc1ccc(C23CC4CC(CC(c5ccc(C#N)cc5)(C4)C2)C3)cc1
InChIKey: GYUHSLQMBCQDIP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [1,2,6,7-3H]progesterone from human recombinant PR LBD after 24 hrs by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.5, ALogP 5.53, HBA 3, HBD 1, PSA 62.12, QED 0.75
Compound (SMILES): c1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3ccc4occc4c3)CO2)cc1
InChIKey: HCXUBXGZKOXSBD-AHWVRZQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [1,2-3H]serotonin reuptake in rat cerebral cortex SERT
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 397.52, ALogP 5.9, HBA 3, HBD 1, PSA 34.4, QED 0.44
Compound (SMILES): O[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccc2occc2c1
InChIKey: LOCWYQPTPUGIAB-MZKUHISZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [1,2-3H]serotonin reuptake in rat cerebral cortex SERT
Measurement: Ki = 2.68 nM (pChEMBL 8.569999694824219)
Descriptors: MW 413.52, ALogP 4.87, HBA 4, HBD 2, PSA 54.63, QED 0.47
Compound (SMILES): COc1cc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)ccc1O
InChIKey: HTGOQXHZORPGRQ-PFATUAPWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [1,2-3H]serotonin reuptake in rat cerebral cortex SERT
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 419.52, ALogP 3.84, HBA 5, HBD 3, PSA 70.95, QED 0.54
Compound (SMILES): COc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)cc1O
InChIKey: DCNGWBRYVSTJTB-RQTOMXEWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [1,2-3H]serotonin reuptake in rat cerebral cortex SERT
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 419.52, ALogP 3.84, HBA 5, HBD 3, PSA 70.95, QED 0.54
Compound (SMILES): COc1cc(O)cc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)c1
InChIKey: SNTRPLZPAKLWSA-SDHSZQHLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [1,2-3H]serotonin reuptake in rat cerebral cortex SERT
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 419.52, ALogP 3.84, HBA 5, HBD 3, PSA 70.95, QED 0.54
Compound (SMILES): Oc1cc(O)cc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)c1
InChIKey: LTYHUAMWNDMPOK-SMIHKQSGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [1,2-3H]serotonin reuptake in rat cerebral cortex SERT
Measurement: Ki = 3017 nM (pChEMBL 5.519999980926514)
Descriptors: MW 405.49, ALogP 3.54, HBA 5, HBD 4, PSA 81.95, QED 0.5
Compound (SMILES): COc1cccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)c1
InChIKey: PFSJUHOIUPHQKU-SDHSZQHLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [1,2-3H]serotonin reuptake in rat cerebral cortex SERT
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 403.52, ALogP 4.14, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): COc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)cn1
InChIKey: PFPGUFXETGAGAH-ZLNRFVROSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [1,2-3H]serotonin reuptake in rat cerebral cortex SERT
Measurement: Ki = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 404.51, ALogP 3.53, HBA 5, HBD 2, PSA 63.61, QED 0.63