lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc(C#N)s3)ccc2c1
InChIKey: MHAQFNSWCQLYOT-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.49, ALogP 4.86, HBA 4, HBD 0, PSA 39.92, QED 0.68
Compound (SMILES): CCOC(=N)c1ccc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)s1
InChIKey: FWRAPQVKJFNVCO-MRXNPFEDSA-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 393.56, ALogP 5.35, HBA 5, HBD 1, PSA 49.21, QED 0.45
Compound (SMILES): OCc1cc([C@@H](O)CNCCCCCCOCCOCc2ccc(O)cc2)ccc1O
InChIKey: OQQNKEIGGYNMRM-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 433.55, ALogP 3.01, HBA 7, HBD 5, PSA 111.41, QED 0.26
Compound (SMILES): CC(=O)O.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2cccc(O)c2)ccc1O
InChIKey: ZJNBWZIOKMHZKH-JIDHJSLPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.55, ALogP 3.01, HBA 7, HBD 5, PSA 111.41, QED 0.26
Compound (SMILES): CC(=O)O.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2cccc3ccccc23)ccc1O
InChIKey: APEHTRASELHRSR-JCOPYZAKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 467.61, ALogP 4.45, HBA 6, HBD 4, PSA 91.18, QED 0.23
Compound (SMILES): CC(=O)O.OCCOCCCCCCNC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: CVXARJMJYXZVSG-LMOVPXPDSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.42, ALogP 1.08, HBA 6, HBD 5, PSA 102.18, QED 0.35
Compound (SMILES): CC(C)[C@@H]1SC(N[C@H]2C[C@@H]3CC[C@H]2C3)=NC1=O
InChIKey: HSBAWYZAAMESPW-RCWTZXSCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]-cortisone human 17beta-HSD1 expressed in HEK293 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 252.38, ALogP 2.42, HBA 3, HBD 1, PSA 41.46, QED 0.82
Compound (SMILES): CC(C)[C@@H]1SC(N[C@@H]2C[C@H]3CC[C@@H]2C3)=NC1=O
InChIKey: HSBAWYZAAMESPW-ZDCRXTMVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]-cortisone human 17beta-HSD1 expressed in HEK293 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 1505 nM (pChEMBL 5.820000171661377)
Descriptors: MW 252.38, ALogP 2.42, HBA 3, HBD 1, PSA 41.46, QED 0.82
Compound (SMILES): CC(C)[C@H]1SC(N[C@H]2C[C@@H]3CC[C@H]2C3)=NC1=O
InChIKey: HSBAWYZAAMESPW-VPOLOUISSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]-cortisone human 17beta-HSD1 expressed in HEK293 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 252.38, ALogP 2.42, HBA 3, HBD 1, PSA 41.46, QED 0.82
Compound (SMILES): CC(C)[C@H]1SC(N[C@@H]2C[C@H]3CC[C@@H]2C3)=NC1=O
InChIKey: HSBAWYZAAMESPW-LNFKQOIKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]-cortisone human 17beta-HSD1 expressed in HEK293 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 252.38, ALogP 2.42, HBA 3, HBD 1, PSA 41.46, QED 0.82
Compound (SMILES): CC(C)C1(C)SC(N[C@H]2C[C@@H]3CC[C@H]2C3)=NC1=O
InChIKey: YCNCXQNUXCHRRX-CWIQIKOMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]-cortisone human 17beta-HSD1 expressed in HEK293 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
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-ZHPDPMBESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
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-OXIWPEFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]-cortisone human 17beta-HSD1 expressed in HEK293 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 266.41, ALogP 2.81, HBA 3, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): Cc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)cc1
InChIKey: ZHFMHKBHNIHCOX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.35, ALogP 5.14, HBA 2, HBD 0, PSA 17.82, QED 0.5
Compound (SMILES): CCOc1ccccc1-c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: RESUKSBAYZBGEC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.38, ALogP 5.23, HBA 3, HBD 0, PSA 27.05, QED 0.51
Compound (SMILES): CCOc1cccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
InChIKey: GHPKGWAUDHFBQX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.38, ALogP 5.23, HBA 3, HBD 0, PSA 27.05, QED 0.51
Compound (SMILES): Oc1cccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
InChIKey: WMFVCPSRBAMYCG-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 304.32, ALogP 4.54, HBA 3, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): Oc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)cc1
InChIKey: LZIXLNRSNIDKGZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.32, ALogP 4.54, HBA 3, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2CC3)cc1
InChIKey: HVDBCHMIMRDBOY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta expressed in human HeLa cells transfected with pNFkappaB-luciferase assessed inhibition of TNF-alpha-induced NF-kappaB expression by luciferase reporter gene assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 352.42, ALogP 2.63, HBA 5, HBD 2, PSA 97.97, QED 0.75
Compound (SMILES): COc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: WMMHYPDJXGCLJQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta expressed in human HeLa cells transfected with pNFkappaB-luciferase assessed inhibition of TNF-alpha-induced NF-kappaB expression by luciferase reporter gene assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 356.41, ALogP 2.54, HBA 6, HBD 2, PSA 107.2, QED 0.73
Compound (SMILES): COc1ccc2c(c1)CCc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1-2
InChIKey: LZHPQDAZPOPFGO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta expressed in human HeLa cells transfected with pNFkappaB-luciferase assessed inhibition of TNF-alpha-induced NF-kappaB expression by luciferase reporter gene assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 382.45, ALogP 2.64, HBA 6, HBD 2, PSA 107.2, QED 0.72
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: OTPAEAQVAUSARI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta expressed in human HeLa cells transfected with pNFkappaB-luciferase assessed inhibition of TNF-alpha-induced NF-kappaB expression by luciferase reporter gene assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 439.54, ALogP 3.91, HBA 6, HBD 3, PSA 127.07, QED 0.53
Compound (SMILES): COc1cc(-c2csc3ccccc23)c(Cl)cc1C(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIKey: DSAFETYFZHLZIX-AKJBCIBTSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 454.04, ALogP 7.27, HBA 3, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(-c3ccc(-c4csc5ccccc45)c4ccccc34)cc2Cl)C1
InChIKey: BCEXGBPLTOYCHO-JEHQLEFQSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 550.17, ALogP 10.08, HBA 2, HBD 0, PSA 20.31, QED 0.22
Compound (SMILES): CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(-c3cccc4ccccc34)c(Cl)c2Cl)C1
InChIKey: QAIPEDCXFZSEOF-DNOBIOAJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 60.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 452.43, ALogP 7.85, HBA 1, HBD 0, PSA 20.31, QED 0.39
Compound (SMILES): CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cc(Cl)c(-c3cccc4ccccc34)cc2Cl)C1
InChIKey: SFPMVILWAAMPNK-DNOBIOAJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 452.43, ALogP 7.85, HBA 1, HBD 0, PSA 20.31, QED 0.39
Compound (SMILES): Cn1c2cc([N+](=O)[O-])sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: AKETZYLTCMETAG-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 = 18 nM (pChEMBL 7.75)
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 PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
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 = 354.8 nM (pChEMBL 6.449999809265137)
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: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 84 nM (pChEMBL 7.079999923706055)
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
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
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 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 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): Cn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCCC1
InChIKey: UAVPDLMEWXPRFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 9250 nM (pChEMBL 5.03000020980835)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.48, ALogP 3.19, HBA 6, HBD 1, PSA 68.62, QED 0.63
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccccn3)ccc2c1
InChIKey: LYWRKVXAAMHTBS-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
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: 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 = 4800 nM (pChEMBL 5.320000171661377)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
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 ERG expressed in HEK293 cells
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
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 ERG expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
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 HEK293 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 56.8 nM (pChEMBL 7.25)
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 HEK293 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK292 cells after 4 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.79
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: 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 0.38
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: KITMBHWKRRKXPH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
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: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
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: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
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 IKK-beta expressed in human HeLa cells transfected with pNFkappaB-luciferase assessed inhibition of TNF-alpha-induced NF-kappaB expression by luciferase reporter gene assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
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 IKK-beta expressed in human HeLa cells transfected with pNFkappaB-luciferase assessed inhibition of TNF-alpha-induced NF-kappaB expression by luciferase reporter gene assay
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
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 IKK-beta expressed in human HeLa cells transfected with pNFkappaB-luciferase assessed inhibition of TNF-alpha-induced NF-kappaB expression by luciferase reporter gene assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
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 IKK-beta expressed in human HeLa cells transfected with pNFkappaB-luciferase assessed inhibition of TNF-alpha-induced NF-kappaB expression by luciferase reporter gene assay
Measurement: IC50 = 6910 nM (pChEMBL 5.159999847412109)
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 V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 176 nM (pChEMBL 6.75)
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 V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 39.2 nM (pChEMBL 7.409999847412109)
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 V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki > 2550 nM (pChEMBL 5.5929999351501465)
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 V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki > 2550 nM (pChEMBL 5.5929999351501465)
Descriptors: MW 459.42, ALogP 6.66, HBA 2, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): CCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12
InChIKey: YNADXFWEXJTQSZ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 270.34, ALogP 2.86, HBA 5, HBD 0, PSA 52.31, QED 0.73
Compound (SMILES): Cn1c2cc(C=O)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: WZZCTWMITOXLPX-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 = 398.1 nM (pChEMBL 6.400000095367432)
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 PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
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 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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 357.18
Compound (SMILES): CC(=O)c1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: VQFDKGMHSLXKBA-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 = 631 nM (pChEMBL 6.199999809265137)
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 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 = 2818.4 nM (pChEMBL 5.550000190734863)
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
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
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: 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 = 200 nM (pChEMBL 6.699999809265137)
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
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 356.38, ALogP 1.93, HBA 6, HBD 3, PSA 117.34, QED 0.73
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)c2ccc(F)cc2)ccc1OCCN1CCOCC1
InChIKey: WNTOUHDGTGAODA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 3380 nM (pChEMBL 5.46999979019165)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.48, ALogP 4.07, HBA 6, HBD 1, PSA 68.62, QED 0.56
Compound (SMILES): O=C(Nc1cccc(-n2ccc3c(NC(=O)c4ccccc4)nccc32)c1)c1ccc(N2CCOCC2)c(C(F)(F)F)c1
InChIKey: FDCXXPBBHPICRU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1058 nM (pChEMBL 5.980000019073486)
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 ERG expressed in HEK293 cells
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 1658 nM (pChEMBL 5.78000020980835)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: Ki = 4240 nM (pChEMBL 5.369999885559082)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: Ki = 2556 nM (pChEMBL 5.590000152587891)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: Ki = 1395 nM (pChEMBL 5.860000133514404)
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), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR
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(NCCCCN1CCCCC1)Nc1ccc(-c2ccccc2)cc1
InChIKey: MUIUUGJVKFYPIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human 5HT3A receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
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: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human 5HT3A receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
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: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human 5HT3A receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
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: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
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: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
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: 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 5.61, 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: 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 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 IKK-beta expressed in human HeLa cells transfected with pNFkappaB-luciferase assessed inhibition of TNF-alpha-induced NF-kappaB expression by luciferase reporter gene assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
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 IKK-beta expressed in human HeLa cells transfected with pNFkappaB-luciferase assessed inhibition of TNF-alpha-induced NF-kappaB expression by luciferase reporter gene assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
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 IKK-beta expressed in human HeLa cells transfected with pNFkappaB-luciferase assessed inhibition of TNF-alpha-induced NF-kappaB expression by luciferase reporter gene assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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 IKK-beta expressed in human HeLa cells transfected with pNFkappaB-luciferase assessed inhibition of TNF-alpha-induced NF-kappaB expression by luciferase reporter gene assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
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 V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki > 2550 nM (pChEMBL 5.5929999351501465)
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 V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki > 2550 nM (pChEMBL 5.5929999351501465)
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 V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki > 2550 nM (pChEMBL 5.5929999351501465)
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 V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
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 V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 563.96, ALogP 9.57, HBA 2, HBD 0, PSA 33.2, QED 0.25
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: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 353.42, ALogP 3.75, HBA 3, HBD 3, PSA 86.63, QED 0.76
Compound (SMILES): CCCC1CCC(NC(=O)CCc2ccc3cc(O)ccc3c2)=C(C(=O)O)C1
InChIKey: LNEZFHLVXLOKRG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 381.47, ALogP 4.53, HBA 3, HBD 3, PSA 86.63, QED 0.66
Compound (SMILES): CCCCC1CCC(NC(=O)CCc2ccc3cc(O)ccc3c2)=C(C(=O)O)C1
InChIKey: OKICQHFHIWZRTA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 395.5, ALogP 4.92, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): O=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CC(c2ccccc2)CC1
InChIKey: OUDAEQVANHAUTN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 415.49, ALogP 4.9, HBA 3, HBD 3, PSA 86.63, QED 0.53
Compound (SMILES): Cc1cc2[nH]c3c(=O)n(Cc4ccccc4F)ncc3c2s1
InChIKey: HHJUAYDYHNIVCY-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 313.36, ALogP 3.44, HBA 4, HBD 1, PSA 50.68, QED 0.62
Compound (SMILES): CCn1c2cc(C)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: LIQGMPLXWHVXOZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.41, ALogP 3.93, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C(C)C
InChIKey: XEXGEXOUBHBVHQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.44, ALogP 4.49, HBA 5, HBD 0, PSA 39.82, QED 0.54
Compound (SMILES): Cc1cc2c(s1)c1c(C)nn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: XBEVCGJOWSPNSJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 341.41, ALogP 3.75, HBA 5, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): Cn1c2ccsc2c2ncn(Cc3ccccc3F)c(=O)c21
InChIKey: MRDGOOFOWRUSLV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 313.36, ALogP 3.14, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1cnn(-c3ccccc3)c(=O)c1n2C
InChIKey: OBTZYCWWWBJYKF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 295.37, ALogP 3.25, HBA 5, HBD 0, PSA 39.82, QED 0.54
Compound (SMILES): CC(Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)O)CCCC1
InChIKey: IZWYGEMCEQMIQA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
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)N[C@@H]1CCCC[C@@H]1C(=O)O
InChIKey: KDRHNTPIQZSSQH-LSDHHAIUSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 358.4, ALogP 1.67, HBA 6, HBD 3, PSA 117.34, QED 0.72
Compound (SMILES): CC(Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)O)CC[C@@H](C)C1
InChIKey: MAQNNXDIBALTGA-PZORYLMUSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 384.44, ALogP 2.43, HBA 6, HBD 3, PSA 117.34, QED 0.7
Compound (SMILES): CCCC1CCC(C(=O)O)=C(NC(=O)C(C)Cc2ccn(-c3ccc(O)cn3)n2)C1
InChIKey: JLEWBQQCRJAVQO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 412.49, ALogP 3.21, HBA 6, HBD 3, PSA 117.34, QED 0.61