lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1ccc(/C=C/C(=O)Nc2ccc(-c3nc4c(CC(=O)O)cc([N+](=O)[O-])cc4n3O)cc2)cc1
InChIKey: QPNOEIWVECUUQV-NYYWCZLTSA-N
Target: HTH-type transcriptional regulator ExsA (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P26993
Assay: Inhibition of Pseudomonas aeruginosa PAO1 ExsA DNA binding activity
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 500.47, ALogP 4.33, HBA 8, HBD 3, PSA 164.66, QED 0.11
Compound (SMILES): CCCOc1nc2ccc(OC)nc2n2c(CC)nc(C)c12
InChIKey: QGUUMNJEMZDEGS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 300.36, ALogP 2.95, HBA 6, HBD 0, PSA 61.54, QED 0.72
Compound (SMILES): CCc1nc(C)c2c(OC(C)C)nc3ccc(OC)nc3n12
InChIKey: CEHCDKXNSLEGHN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 300.36, ALogP 2.94, HBA 6, HBD 0, PSA 61.54, QED 0.74
Compound (SMILES): CCCc1nc(C)c2c(NS(=O)(=O)C(F)(F)F)nc3ccc(OC)nc3n12
InChIKey: XQJWKDXYEXGJLE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 403.39, ALogP 2.81, HBA 7, HBD 1, PSA 98.48, QED 0.7
Compound (SMILES): CCCc1nc(C)c2c(N(C)S(C)(=O)=O)nc3ccc(OC)nc3n12
InChIKey: FDJGGUJBMMYUFE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 363.44, ALogP 1.94, HBA 7, HBD 0, PSA 89.69, QED 0.69
Compound (SMILES): CCCc1nc(C)c2cnc3ccc(OC)nc3n12
InChIKey: DUQXILJSJYTFKY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 256.31, ALogP 2.55, HBA 5, HBD 0, PSA 52.31, QED 0.72
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(C)n3c2n1
InChIKey: BUSWFVPKVZTMNZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 242.28, ALogP 2.21, HBA 5, HBD 0, PSA 52.31, QED 0.66
Compound (SMILES): Cn1c2cc(S(C)(=O)=O)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: QDFROAJYLKZZSG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 391.45, ALogP 2.54, HBA 7, HBD 0, PSA 73.96, QED 0.54
Compound (SMILES): Cn1c2cc([N+](=O)[O-])sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: AKETZYLTCMETAG-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 358.35, ALogP 3.05, HBA 7, HBD 0, PSA 82.96, QED 0.42
Compound (SMILES): CC(=O)Nc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: GKYHNFMHUDRFJO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 370.41, ALogP 3.1, HBA 6, HBD 1, PSA 68.92, QED 0.6
Compound (SMILES): Cn1c2cc(C#N)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: SMHBUEWLEDJPBO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.37, ALogP 3.01, HBA 6, HBD 0, PSA 63.61, QED 0.56
Compound (SMILES): COC(=O)c1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: WTGOHJSHKQXIPL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 371.39, ALogP 2.92, HBA 7, HBD 0, PSA 66.12, QED 0.52
Compound (SMILES): CC(Cc1ccn(-c2ccc(O)cn2)n1)C(=O)Nc1ccccc1C(=O)O
InChIKey: AMULEMYYQGJZNA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor in presence of 4% human serum
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 366.38, ALogP 2.49, HBA 6, HBD 3, PSA 117.34, QED 0.62
Compound (SMILES): Cc1c(CCC(=O)Nc2ccccc2C(=O)O)cnn1-c1ccc(O)cn1
InChIKey: KJDBKYUMMLVJEK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor in presence of 4% human serum
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 366.38, ALogP 2.55, HBA 6, HBD 3, PSA 117.34, QED 0.62
Compound (SMILES): Cc1c(CC(C)C(=O)Nc2ccccc2C(=O)O)cnn1-c1ccc(O)cn1
InChIKey: XNVDEFZPGYQNLQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor in presence of 4% human serum
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 380.4, ALogP 2.8, HBA 6, HBD 3, PSA 117.34, QED 0.61
Compound (SMILES): Cc1c(CC(C)C(=O)NC2=C(C(=O)O)CCCC2)cnn1-c1ccc(O)cc1
InChIKey: TZGGJKMAPZGDSV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.45, ALogP 3.09, HBA 5, HBD 3, PSA 104.45, QED 0.71
Compound (SMILES): CN(C)CCN(C)CCCOc1ccc(-c2nc3cc(C(C)(C)C)ccc3[nH]2)cc1Cl
InChIKey: TYTJKMWKUZYMSZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 443.04, ALogP 5.44, HBA 4, HBD 1, PSA 44.39, QED 0.45
Compound (SMILES): COc1ccc(C(=O)CSc2cnnn2-c2ccc(C)cc2C)cc1OC
InChIKey: KIHMDGFVVCGYHU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 383.47, ALogP 3.88, HBA 7, HBD 0, PSA 66.24, QED 0.46
Compound (SMILES): COc1ccc(C(=O)CSc2cnnn2-c2ccccc2OC)cc1OC
InChIKey: YFHPGSAJPLVPGM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 385.45, ALogP 3.27, HBA 8, HBD 0, PSA 75.47, QED 0.44
Compound (SMILES): COc1ccc(C(=O)CSc2cnnn2-c2ccc(Cl)cc2)cc1OC
InChIKey: IJJUNMBWNVMOSW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 389.86, ALogP 3.91, HBA 7, HBD 0, PSA 66.24, QED 0.45
Compound (SMILES): COc1ccc(C(=O)CSc2cnnn2Cc2ccccc2)cc1OC
InChIKey: ZFTIFOTWJISFDT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 369.45, ALogP 3.32, HBA 7, HBD 0, PSA 66.24, QED 0.45
Compound (SMILES): COc1ccc(C(=O)CSc2cnnn2Cc2cccs2)cc1OC
InChIKey: QAZDUVMANCECDD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 375.48, ALogP 3.38, HBA 8, HBD 0, PSA 66.24, QED 0.44
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCCC1
InChIKey: UAVPDLMEWXPRFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 458.48, ALogP 4.83, HBA 5, HBD 1, PSA 59.39, QED 0.55
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCC(F)(F)C1
InChIKey: UTGILOVPWVPYDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 494.46, ALogP 5.08, HBA 5, HBD 1, PSA 59.39, QED 0.47
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)c2ccc(F)cc2F)ccc1OCCN1CCOCC1
InChIKey: BMSMOYJGZAKUNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 442.47, ALogP 3.33, HBA 6, HBD 1, PSA 68.62, QED 0.61
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)c2cccc(F)c2)ccc1OCCN1CCOCC1
InChIKey: HHVFTJYXWSFDDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 424.48, ALogP 3.19, HBA 6, HBD 1, PSA 68.62, QED 0.63
Compound (SMILES): Cc1c(C2c3ccccc3S(=O)(=O)N2CCCOc2ccccc2)c2ccccc2n1CC(=O)O
InChIKey: CYHJNIDUFZLKIK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 490.58, ALogP 4.6, HBA 5, HBD 1, PSA 88.84, QED 0.36
Compound (SMILES): Cc1c(C2c3ccccc3S(=O)(=O)N2CCO)c2ccccc2n1CC(=O)O
InChIKey: OOPFBQUQSSTIFL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 400.46, ALogP 2.12, HBA 5, HBD 2, PSA 99.84, QED 0.68
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccccn3)ccc2c1
InChIKey: LYWRKVXAAMHTBS-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 317.44, ALogP 4.32, HBA 3, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): Cc1nc(-c2ccncc2)sc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: YCFCCUQNGIHNCB-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 414.58, ALogP 5.76, HBA 5, HBD 0, PSA 41.91, QED 0.42
Compound (SMILES): Cc1nc(-c2nc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)cs2)cs1
InChIKey: IGONDOBLYLNKTI-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 420.61, ALogP 5.82, HBA 6, HBD 0, PSA 41.91, QED 0.41
Compound (SMILES): Cc1cc(-c2nc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)cs2)no1
InChIKey: YEXIBZKBLZVZSI-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 404.54, ALogP 5.35, HBA 6, HBD 0, PSA 55.05, QED 0.45
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cnc4c(c3)OCO4)ccc2c1
InChIKey: GGPUVZHICLSIOX-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.45, ALogP 4.05, HBA 5, HBD 0, PSA 47.48, QED 0.7
Compound (SMILES): CC(C)[C@@]1(C)SC(N[C@H]2C[C@@H]3CC[C@H]2C3)=NC1=O
InChIKey: YCNCXQNUXCHRRX-YAMSLAJTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]-cortisone human 17beta-HSD1 expressed in Escherichia coli after 30 mins by scintillation proximity assay
Measurement: Ki = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 266.41, ALogP 2.81, HBA 3, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): CC(C)[C@@]1(C)SC(N[C@@H]2C[C@H]3CC[C@@H]2C3)=NC1=O
InChIKey: YCNCXQNUXCHRRX-ICUOPCATSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]-cortisone human 17beta-HSD1 expressed in Escherichia coli after 30 mins by scintillation proximity assay
Measurement: Ki = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 266.41, ALogP 2.81, HBA 3, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: XCHIZTUBUXZESJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR
Measurement: EC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 339.44, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): O=C(CCCCCN1CCCCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: PKMJVYIJWZQRAF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 351.49, ALogP 4.73, HBA 3, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: ZLLNZPHWDAFSSY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.48, ALogP 5.54, HBA 4, HBD 1, PSA 63.99, QED 0.38
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: KITMBHWKRRKXPH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.5, ALogP 6.65, HBA 4, HBD 1, PSA 63.99, QED 0.27
Compound (SMILES): CCNS(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: WAKOIDMSJVVKKI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.46, ALogP 5.15, HBA 4, HBD 1, PSA 63.99, QED 0.42
Compound (SMILES): O=S(=O)(NCCO)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: IEZFNUXVGKYXMU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.46, ALogP 4.12, HBA 5, HBD 2, PSA 84.22, QED 0.41
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc2c(c1)CCc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1-2
InChIKey: AGMOCPFJNJCUEI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged IKK-beta after 30 mins
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 465.58, ALogP 4.01, HBA 6, HBD 3, PSA 127.07, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(-c3ccc(NC(=O)Cc4ccccc4)cc3)n2)cc1
InChIKey: JZLRCEAGJBQFLN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged IKK-beta after 30 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 459.53, ALogP 3.72, HBA 6, HBD 3, PSA 127.07, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(NC(=O)Cc4ccccc4)cc2CC3)cc1
InChIKey: GWKNVUMQTXBYAR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged IKK-beta after 30 mins
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 485.57, ALogP 3.81, HBA 6, HBD 3, PSA 127.07, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(-c3ccc(NC(=O)Cc4cccs4)cc3)n2)cc1
InChIKey: MZUCCTLUJWKQJY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged IKK-beta after 30 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 465.56, ALogP 3.78, HBA 7, HBD 3, PSA 127.07, QED 0.38
Compound (SMILES): CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(-c3cccc4ccccc34)cc2Cl)C1
InChIKey: MHVXKHZEGCKGDS-NFQMXDRXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 95.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 417.98, ALogP 7.2, HBA 1, HBD 0, PSA 20.31, QED 0.43
Compound (SMILES): COc1cc(-c2cccc3ccccc23)c(Cl)cc1C(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIKey: QUAXMSDBWHBBBP-WHLCRQNOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 448.01, ALogP 7.21, HBA 2, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)c(Cl)c2Cl)c1
InChIKey: XLJIRJVTVFQJAZ-IQGLISFBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 459.42, ALogP 6.66, HBA 2, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): CC(=O)Nc1cccc(-c2cc(Cl)c(C(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)cc2Cl)c1
InChIKey: QLKOGILBDRDUIZ-IQGLISFBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 459.42, ALogP 6.66, HBA 2, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): COCC(=O)NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: FDEMBGHEKRNESY-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 391.46, ALogP 2.84, HBA 4, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): CC(C)(C)C(=O)NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: BRPYPMTVWYSULV-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 403.52, ALogP 4.24, HBA 3, HBD 1, PSA 63.24, QED 0.83
Compound (SMILES): CC(C)(O)C(=O)NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: NRUFFLBVZNYLIC-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 405.49, ALogP 2.97, HBA 4, HBD 2, PSA 83.47, QED 0.8
Compound (SMILES): CS(=O)(=O)NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: QVHNGLRPAQDRMO-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 397.49, ALogP 2.63, HBA 4, HBD 1, PSA 80.31, QED 0.84
Compound (SMILES): CN(C[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21)S(C)(=O)=O
InChIKey: RVVDNTDGYKWTMA-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 411.52, ALogP 2.97, HBA 4, HBD 0, PSA 71.52, QED 0.76
Compound (SMILES): CC(=O)c1ccc(/C=C/C(=O)Nc2ccc(-c3nc4c(CC(=O)O)cc([N+](=O)[O-])cc4n3O)cc2)cn1
InChIKey: QRPSHHMUHCVWAC-YCRREMRBSA-N
Target: HTH-type transcriptional regulator ExsA (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P26993
Assay: Inhibition of Pseudomonas aeruginosa PAO1 ExsA DNA binding activity
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 501.46, ALogP 3.73, HBA 9, HBD 3, PSA 177.55, QED 0.11
Compound (SMILES): CCc1nc(C)c2c(C)nc3ccc(OC)nc3n12
InChIKey: WMPKDTHKWZGIRF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 256.31, ALogP 2.47, HBA 5, HBD 0, PSA 52.31, QED 0.71
Compound (SMILES): CCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12
InChIKey: YNADXFWEXJTQSZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 270.34, ALogP 2.86, HBA 5, HBD 0, PSA 52.31, QED 0.73
Compound (SMILES): CCCc1ncc2c(C)nc3ccc(OC)nc3n12
InChIKey: TVANSZJGSTWTLC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 256.31, ALogP 2.55, HBA 5, HBD 0, PSA 52.31, QED 0.72
Compound (SMILES): CCCc1nc(C)c2c(C)nc3cccnc3n12
InChIKey: OTEGQHZFWMDYKX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 240.31, ALogP 2.85, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): CCCc1nc(C)c2c(C)nc3ccc(C)nc3n12
InChIKey: LRDQYOCREKIELY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 8.32 nM (pChEMBL 8.079999923706055)
Descriptors: MW 254.34, ALogP 3.16, HBA 4, HBD 0, PSA 43.08, QED 0.71
Compound (SMILES): CCCc1nc(C)c2c(C)nc3ccc(OC(F)F)nc3n12
InChIKey: NEIMIIAEFGYPPD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 306.32, ALogP 3.45, HBA 5, HBD 0, PSA 52.31, QED 0.74
Compound (SMILES): CCCCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12
InChIKey: MFMGRWBSTBLPCH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 298.39, ALogP 3.64, HBA 5, HBD 0, PSA 52.31, QED 0.67
Compound (SMILES): Cn1c2cc(C=O)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: WZZCTWMITOXLPX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 341.37, ALogP 2.95, HBA 6, HBD 0, PSA 56.89, QED 0.54
Compound (SMILES): Cn1c2cc(CO)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: VHZPNPZGXXDCOL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 343.38, ALogP 2.63, HBA 6, HBD 1, PSA 60.05, QED 0.62
Compound (SMILES): Cn1c2cc(B(O)O)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: QFALPJSEBRWNQT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.18
Compound (SMILES): CC(=O)c1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: VQFDKGMHSLXKBA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 355.39, ALogP 3.34, HBA 6, HBD 0, PSA 56.89, QED 0.53
Compound (SMILES): CC(O)c1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: JSCKNKLLUFQKEX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 357.41, ALogP 3.19, HBA 6, HBD 1, PSA 60.05, QED 0.61
Compound (SMILES): Cc1c(CCC(=O)NC2=C(C(=O)O)CCCC2)cnn1-c1ccc(O)cn1
InChIKey: BHCQOIZYOBQROQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor in presence of 4% human serum
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 370.41, ALogP 2.24, HBA 6, HBD 3, PSA 117.34, QED 0.72
Compound (SMILES): Cc1c(CC(C)C(=O)NC2=C(C(=O)O)CCCC2)cnn1-c1ccc(O)cn1
InChIKey: PDENJILFWPCWQR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor in presence of 4% human serum
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 384.44, ALogP 2.49, HBA 6, HBD 3, PSA 117.34, QED 0.7
Compound (SMILES): O=C(CCc1cnn(-c2ccc(O)cn2)c1)NC1=C(C(=O)O)CCCC1
InChIKey: LIVIJDKCZQUWLW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.38, ALogP 1.93, HBA 6, HBD 3, PSA 117.34, QED 0.73
Compound (SMILES): CC(Cc1cnn(-c2ccc(O)cn2)c1)C(=O)NC1=C(C(=O)O)CCCC1
InChIKey: VJKCUAUQIKBMGF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor in presence of 4% human serum
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 370.41, ALogP 2.18, HBA 6, HBD 3, PSA 117.34, QED 0.72
Compound (SMILES): O=C(CCc1ccn(-c2ccc(O)cn2)n1)NC1=C(C(=O)O)CCCC1
InChIKey: PEOGICPCGYQKSP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor in presence of 4% human serum
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 356.38, ALogP 1.93, HBA 6, HBD 3, PSA 117.34, QED 0.73
Compound (SMILES): CC(C)(C)C(=O)C[S+]([O-])c1cnnn1-c1ccccc1
InChIKey: DOULKAUDUZDZQI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 291.38, ALogP 1.99, HBA 5, HBD 0, PSA 70.84, QED 0.81
Compound (SMILES): CC(C)(C)C(=O)CS(=O)(=O)c1cnnn1-c1ccccc1
InChIKey: DJRLJDFMQQWIAC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 307.38, ALogP 1.66, HBA 6, HBD 0, PSA 81.92, QED 0.86
Compound (SMILES): O=C(COc1cnnn1-c1ccccc1)c1ccccc1
InChIKey: NFBZAZXCZDAVSL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 279.3, ALogP 2.53, HBA 5, HBD 0, PSA 57.01, QED 0.67
Compound (SMILES): O=C(CCc1cnnn1-c1ccccc1)c1ccccc1
InChIKey: HLUYXZVJTXLNRZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 277.33, ALogP 3.08, HBA 4, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): O=C(CCc1cnnn1Cc1ccccc1)c1ccccc1
InChIKey: BYTAYTGBNAWVBE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 291.35, ALogP 3.14, HBA 4, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)c2ccc(F)cc2)ccc1OCCN1CCOCC1
InChIKey: WNTOUHDGTGAODA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 424.48, ALogP 3.19, HBA 6, HBD 1, PSA 68.62, QED 0.63
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(NC(=O)c2cccc(F)c2)ccc1OCCN1CCOCC1
InChIKey: ZXMJHFMVWGWPPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 458.92, ALogP 3.84, HBA 6, HBD 1, PSA 68.62, QED 0.58
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)c2ccc(C(F)(F)F)cc2)ccc1OCCN1CCOCC1
InChIKey: HQUFWKLMOPWCFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 474.48, ALogP 4.07, HBA 6, HBD 1, PSA 68.62, QED 0.56
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCOCC1
InChIKey: LJEPLYOCNVFFJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 474.48, ALogP 4.07, HBA 6, HBD 1, PSA 68.62, QED 0.56
Compound (SMILES): O=C(O)c1nc(Cc2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: AOEDATHTUPXYIO-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 264.21, ALogP 0.9, HBA 4, HBD 3, PSA 103.28, QED 0.76
Compound (SMILES): O=C(Nc1cccc(-n2ccc3c(NC(=O)c4ccccc4)nccc32)c1)c1ccc(N2CCOCC2)c(C(F)(F)F)c1
InChIKey: FDCXXPBBHPICRU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FMS
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 585.59, ALogP 6.39, HBA 6, HBD 2, PSA 88.49, QED 0.24
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccn4ncnc4n3)ccc2c1
InChIKey: AGDVFPLNDDIXBY-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 358.45, ALogP 3.37, HBA 6, HBD 0, PSA 59.21, QED 0.56
Compound (SMILES): CCN1CCC(CNc2nccc(-c3cccnc3Oc3ccc(Nc4nc5ccccc5[nH]4)c4ccccc34)n2)CC1
InChIKey: QSIAXFKUFXOHHK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 570.7, ALogP 7.25, HBA 8, HBD 3, PSA 103.88, QED 0.17
Compound (SMILES): CN1CCCC1CCNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
InChIKey: SBSYQSASKXLENU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 556.67, ALogP 7, HBA 8, HBD 3, PSA 103.88, QED 0.17
Compound (SMILES): CN(C)CC(C)(C)CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
InChIKey: NMULSNNATHYGPZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 558.69, ALogP 7.1, HBA 8, HBD 3, PSA 103.88, QED 0.16
Compound (SMILES): CNc1ccc(Nc2nccc(-c3sc(C)nc3C)n2)cc1
InChIKey: BFNPREZASZQRTJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 311.41, ALogP 4, HBA 6, HBD 2, PSA 62.73, QED 0.76
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(N)cc3)n2)s1
InChIKey: DGGKOQYFPRMYAH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 297.39, ALogP 3.54, HBA 6, HBD 2, PSA 76.72, QED 0.72
Compound (SMILES): COc1cc(Nc2nccc(-c3sc(C)nc3C)n2)cc(OC)c1OC
InChIKey: WOHBHEXSHHPQIV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 372.45, ALogP 3.99, HBA 8, HBD 1, PSA 78.39, QED 0.7
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cc(OC)c(OC)c(OC)c3)n2)s1
InChIKey: OTACRQCAOBRLAZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 387.47, ALogP 3.72, HBA 9, HBD 2, PSA 90.42, QED 0.63
Compound (SMILES): CCNc1nc(C)c(-c2ccnc(Nc3cc(OC)c(OC)c(OC)c3)n2)s1
InChIKey: LNGVCHKMQJKHDR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: Ki = 564 nM (pChEMBL 6.25)
Descriptors: MW 401.49, ALogP 4.11, HBA 9, HBD 2, PSA 90.42, QED 0.58
Compound (SMILES): O=C(NCCCCN1CCCCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: VQCSQLSSMLSFLL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 352.48, ALogP 4.14, HBA 3, HBD 2, PSA 57.26, QED 0.74
Compound (SMILES): O=C(NCCCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: OQMLFRFUQKKZIX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 354.45, ALogP 2.98, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccccc2)cc1
InChIKey: MUIUUGJVKFYPIF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 351.49, ALogP 4.74, HBA 2, HBD 2, PSA 44.37, QED 0.71
Compound (SMILES): COc1ccccc1-c1ccc(NC(=O)NCCCCN2CCCCC2)cc1
InChIKey: HSWHSJUFDDMBTI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 381.52, ALogP 4.75, HBA 3, HBD 2, PSA 53.6, QED 0.65
Compound (SMILES): O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccccc2F)cc1
InChIKey: OXIAXPOOKVTTDN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 369.48, ALogP 4.88, HBA 2, HBD 2, PSA 44.37, QED 0.68
Compound (SMILES): CCCNS(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: RASBRABSHNFWAA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.48, ALogP 5.54, HBA 4, HBD 1, PSA 63.99, QED 0.37
Compound (SMILES): CC(C)CNS(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: GHRAAOQUALWOAH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.51, ALogP 5.78, HBA 4, HBD 1, PSA 63.99, QED 0.35
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: LQOZKKGNPUNQFL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.46, ALogP 5.61, HBA 4, HBD 1, PSA 63.99, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: OEDPCKPVEWFJPZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.43, ALogP 5.22, HBA 4, HBD 1, PSA 63.99, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(NC(=O)Cc4cccs4)cc2CC3)cc1
InChIKey: DQNWHAFSYYXPIU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged IKK-beta after 30 mins
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 491.6, ALogP 3.88, HBA 7, HBD 3, PSA 127.07, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(NC(=O)Cc4ccsc4)cc2CC3)cc1
InChIKey: CDLKMCNDJHVLFG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged IKK-beta after 30 mins
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 491.6, ALogP 3.88, HBA 7, HBD 3, PSA 127.07, QED 0.38
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc3c(c2)CCc2cnc(Nc4ccc(S(N)(=O)=O)cc4)nc2-3)cc1
InChIKey: IVFKBDVWDXZDKD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged IKK-beta after 30 mins
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 515.6, ALogP 3.82, HBA 7, HBD 3, PSA 136.3, QED 0.34
Compound (SMILES): CC(C)CC(=O)Nc1ccc2c(c1)CCc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1-2
InChIKey: MYRVUVHDIGSCCC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged IKK-beta after 30 mins
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 451.55, ALogP 3.62, HBA 6, HBD 3, PSA 127.07, QED 0.53
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)c(Cl)c2)c1
InChIKey: VMXLDNYGXYDAEE-CJFMBICVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 424.97, ALogP 6.01, HBA 2, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): COc1cc(-c2cccc(NC(C)=O)c2)c(Cl)cc1C(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIKey: MYHUHASBUYLETO-NIYFSFCBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 455, ALogP 6.01, HBA 3, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(-c3ccc(C(=O)N4C[C@]5(C)C[C@H]4CC(C)(C)C5)c(Cl)c3)c3ccccc23)c1
InChIKey: NFVFCVRXAAZGMR-JXSYCYSGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 94.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 551.13, ALogP 8.83, HBA 2, HBD 1, PSA 49.41, QED 0.28
Compound (SMILES): CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(-c3ccc(-c4cccc5cccnc45)c(Cl)c3Cl)cc2Cl)C1
InChIKey: ODSZHEREXLBQGR-XFSFLGPDSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 563.96, ALogP 9.57, HBA 2, HBD 0, PSA 33.2, QED 0.25
Compound (SMILES): CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(-c3cc(Cl)c(-c4cccc5cccnc45)cc3Cl)cc2Cl)C1
InChIKey: ITFUEPSCUBUGNV-XFSFLGPDSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 563.96, ALogP 9.57, HBA 2, HBD 0, PSA 33.2, QED 0.25
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1ccc2c(c1)CCC[C@H]2CNS(=O)(=O)C(F)(F)F
InChIKey: DSLNKKPMYSKZHS-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 451.46, ALogP 3.52, HBA 4, HBD 1, PSA 80.31, QED 0.71
Compound (SMILES): NS(=O)(=O)NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: UYKODFCCXHXWPO-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 398.48, ALogP 1.87, HBA 4, HBD 2, PSA 106.33, QED 0.8
Compound (SMILES): CN(C[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21)S(N)(=O)=O
InChIKey: MZKAXGBNUMSHHS-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 412.51, ALogP 2.21, HBA 4, HBD 1, PSA 97.54, QED 0.81
Compound (SMILES): CNS(=O)(=O)NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: VFKXXXMVYWTIPM-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 412.51, ALogP 2.13, HBA 4, HBD 2, PSA 92.34, QED 0.76
Compound (SMILES): CN(C)S(=O)(=O)NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: NCRVECLWZWNJKY-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.54, ALogP 2.47, HBA 4, HBD 1, PSA 83.55, QED 0.77
Compound (SMILES): CC1CCC(NC(=O)CCc2ccc3cc(O)ccc3c2)=C(C(=O)O)C1
InChIKey: NZBHIMJNVRNYER-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 353.42, ALogP 3.75, HBA 3, HBD 3, PSA 86.63, QED 0.76