lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(OCCCN2CCc3nc[nH]c3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: MGPIMNVSULKFFK-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [125I]APT from human recombinant histamine H2 receptor expressed in CHO cells
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 419.5, ALogP 4.54, HBA 4, HBD 2, PSA 69.83, QED 0.45
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc4nccnc4c3)ccc2c1
InChIKey: PPMCUVCEZBSOGR-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 368.48, ALogP 4.87, HBA 4, HBD 0, PSA 41.91, QED 0.52
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc4c(c3)COCO4)ccc2c1
InChIKey: OWYPWYDPIBLTEG-QGZVFWFLSA-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 374.48, ALogP 4.8, HBA 4, HBD 0, PSA 34.59, QED 0.66
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 ERG expressed in HEK293 cells
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
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 ERG expressed in HEK293 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
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-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
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-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
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-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
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-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.42, ALogP 1.08, HBA 6, HBD 5, PSA 102.18, QED 0.35
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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: 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 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: 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 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: 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 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: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
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: 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): 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 Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
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: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
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 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 = 251.2 nM (pChEMBL 6.599999904632568)
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: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 371.39, ALogP 2.92, HBA 7, HBD 0, PSA 66.12, QED 0.52
Compound (SMILES): Cc1c(CC(C)C(=O)NC2=C(C(=O)O)CCCC2)cnn1-c1ccc(O)cc1
InChIKey: TZGGJKMAPZGDSV-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 = 350 nM (pChEMBL 6.460000038146973)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as inhibition of inositol phosphate accumulation
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 458.48, ALogP 4.83, HBA 5, HBD 1, PSA 59.39, QED 0.55
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)c2ccc(F)cc2F)ccc1OCCN1CCOCC1
InChIKey: BMSMOYJGZAKUNL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 442.47, ALogP 3.33, HBA 6, HBD 1, PSA 68.62, QED 0.61
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccccn3)ccc2c1
InChIKey: LYWRKVXAAMHTBS-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
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 ERG expressed in HEK293 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 361.45, ALogP 4.05, HBA 5, HBD 0, PSA 47.48, QED 0.7
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: XCHIZTUBUXZESJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 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: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
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: 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 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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
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: Antagonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as inhibition of dexamethasone-induced luciferase transactivation activity after 24 hrs
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 479.46, ALogP 4.12, HBA 5, HBD 2, PSA 84.22, QED 0.41
Compound (SMILES): CCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12
InChIKey: YNADXFWEXJTQSZ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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 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 = 16 nM (pChEMBL 7.800000190734863)
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 M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
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: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 11 nM (pChEMBL 7.960000038146973)
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: Confirmation Concentration-Response Assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 357.41, ALogP 3.19, HBA 6, HBD 1, PSA 60.05, QED 0.61
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
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 356.38, ALogP 1.93, HBA 6, HBD 3, PSA 117.34, QED 0.73
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCOCC1
InChIKey: LJEPLYOCNVFFJU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1754 nM (pChEMBL 5.760000228881836)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 2059 nM (pChEMBL 5.690000057220459)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 10000 nM (pChEMBL 5)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: Ki = 807 nM (pChEMBL 6.090000152587891)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: Ki = 666 nM (pChEMBL 6.179999828338623)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: Ki = 955 nM (pChEMBL 6.019999980926514)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.49, ALogP 4.11, HBA 9, HBD 2, PSA 90.42, QED 0.58
Compound (SMILES): CCCNS(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: RASBRABSHNFWAA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
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: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 449.43, ALogP 5.22, HBA 4, HBD 1, PSA 63.99, QED 0.43
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 = 28183.8 nM (pChEMBL 4.550000190734863)
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 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 = 5900 nM (pChEMBL 5.230000019073486)
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 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 = 1.6 nM (pChEMBL 8.800000190734863)
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 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 > 30000 nM (pChEMBL 4.5229997634887695)
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 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 > 35000 nM (pChEMBL 4.455999851226807)
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 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 295.37, ALogP 3.25, HBA 5, HBD 0, PSA 39.82, QED 0.54
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1
InChIKey: ZEOQUKRCASTCFR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 436.51, ALogP 3.06, HBA 7, HBD 1, PSA 77.85, QED 0.58
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cnn1-c1ccc(N(C)C)nn1
InChIKey: GSJZJSKPVRTPMA-GOSISDBHSA-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 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 441.58, ALogP 4.28, HBA 7, HBD 0, PSA 62.97, QED 0.45
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cnn1-c1ccc(Cl)c(Cl)c1
InChIKey: PPHJOGOEUDGEOR-QGZVFWFLSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 465.43, ALogP 6.73, HBA 4, HBD 0, PSA 33.95, QED 0.33
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccncc4[nH]3)c3ccccc23)n1
InChIKey: QHQWGJPISLNJMT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 6358 nM (pChEMBL 5.199999809265137)
Descriptors: MW 460.5, ALogP 5.54, HBA 8, HBD 3, PSA 113.53, QED 0.3
Compound (SMILES): CCNc1nc(C)c(-c2ccnc(Nc3ccc(CNC(C)=O)cc3)n2)s1
InChIKey: VEJCMMPVTMQFME-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 382.49, ALogP 3.72, HBA 7, HBD 3, PSA 91.83, QED 0.58
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)s1
InChIKey: WIFHQQKDNLBDGL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 367.48, ALogP 3.8, HBA 7, HBD 1, PSA 63.17, QED 0.76
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)s1
InChIKey: KLIUCXHHFFVGMK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: Ki = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 382.49, ALogP 3.53, HBA 8, HBD 2, PSA 75.2, QED 0.7
Compound (SMILES): CCNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)s1
InChIKey: KBXAGBWPAVTLBI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 396.52, ALogP 3.92, HBA 8, HBD 2, PSA 75.2, QED 0.65
Compound (SMILES): O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccccn2)cc1
InChIKey: MMXFWZCBTFHARB-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.48, ALogP 4.14, HBA 3, HBD 2, PSA 57.26, QED 0.74
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: OOBVFAPEUYZCPP-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 477.48, ALogP 6, HBA 4, HBD 1, PSA 63.99, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1)c1ccccc1
InChIKey: VJOBZFNFYPDFML-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 511.5, ALogP 6.65, HBA 4, HBD 1, PSA 63.99, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3ccc4c(cnn4-c4ccc(F)cc4)c3)c(C(F)(F)F)c2)cc1
InChIKey: GXDVOEBCFUAPIE-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 567.61, ALogP 7.95, HBA 4, HBD 1, PSA 63.99, QED 0.22
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(-c3ccc4c(cnn4-c4ccc(F)cc4)c3)c(C(F)(F)F)c2)c(C(C)C)c1
InChIKey: LLVIFFLKXVFNND-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as inhibition of dexamethasone-induced luciferase transactivation activity after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 637.74, ALogP 10.02, HBA 4, HBD 1, PSA 63.99, QED 0.17
Compound (SMILES): CCCCCn1ncc2c3sc(C)cc3n(C)c2c1=O
InChIKey: KAUIHQFYUNUMJO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 289.4, ALogP 3.45, HBA 5, HBD 0, PSA 39.82, QED 0.69
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccccc3)c(=O)c1n2C
InChIKey: FFIAKGNNETUTBS-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 309.39, ALogP 3.31, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3cccc(F)c3)c(=O)c1n2C
InChIKey: SKDZCMVEBFLRIX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 327.38, ALogP 3.45, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(F)cc3)c(=O)c1n2C
InChIKey: LRLYFAGRMWKTPH-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 327.38, ALogP 3.45, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccccc3Cl)c(=O)c1n2C
InChIKey: UDPMZPQSGJFGPP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.84, ALogP 3.96, HBA 5, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3cccc(Cl)c3)c(=O)c1n2C
InChIKey: PTZPGPGVZDGCPX-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 343.84, ALogP 3.96, HBA 5, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): CC(Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)O)CC(c2cc(F)cc(F)c2)CC1
InChIKey: CGDIEFVZLOERLL-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 482.49, ALogP 3.85, HBA 6, HBD 3, PSA 117.34, QED 0.47
Compound (SMILES): CC(=O)N1CCN(CCOc2ccc(NC(=O)c3cccc(F)c3)cc2-c2ccnn2C)CC1
InChIKey: RLNQKFLDMDEXFL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 465.53, ALogP 3.02, HBA 6, HBD 1, PSA 79.7, QED 0.58
Compound (SMILES): Cc1cc(C(F)(F)F)cc(-n2ncc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)c2C)n1
InChIKey: SUZTVAUFNKMZOU-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 479.55, ALogP 6.14, HBA 5, HBD 0, PSA 46.84, QED 0.34
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3csc(-c4ccccc4)n3)ccc2c1
InChIKey: QKGFAFCTWJXMJH-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 399.56, ALogP 6.05, HBA 4, HBD 0, PSA 29.02, QED 0.41
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3csc(-c4ccc(OCC(F)(F)F)nc4)n3)ccc2c1
InChIKey: SZALSWFXFHISRB-QGZVFWFLSA-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 498.57, ALogP 6.39, HBA 6, HBD 0, PSA 51.14, QED 0.3
Compound (SMILES): Cc1ccc(-c2ccc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)s2)s1
InChIKey: NCDVDCYFZPSORZ-QGZVFWFLSA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 418.63, ALogP 7.03, HBA 4, HBD 0, PSA 16.13, QED 0.35
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)NC(C)(C)C)c3ccccc23)n1
InChIKey: OKKAENUKIYEBBD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 2218 nM (pChEMBL 5.650000095367432)
Descriptors: MW 442.52, ALogP 5.45, HBA 6, HBD 3, PSA 101.06, QED 0.38
Compound (SMILES): CCNC(=O)Nc1ccc(Oc2ncccc2-c2ccnc(NC)n2)c2ccccc12
InChIKey: RETUSTLIJKZUGV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 414.47, ALogP 4.67, HBA 6, HBD 3, PSA 101.06, QED 0.42
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(N)nc4C)n3)cc2)CC1
InChIKey: ZBYYPNTVDDUJTC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: Ki = 1248 nM (pChEMBL 5.900000095367432)
Descriptors: MW 409.52, ALogP 2.9, HBA 8, HBD 2, PSA 100.27, QED 0.68
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)n2)s1
InChIKey: QLNAEPZXTGNWCX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 423.55, ALogP 3.36, HBA 8, HBD 2, PSA 86.28, QED 0.65
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C)nc4C)n3)cc2)CC1
InChIKey: WMIWANZLOJYLPU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: Ki = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 408.53, ALogP 3.63, HBA 7, HBD 1, PSA 74.25, QED 0.71
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)n2)s1
InChIKey: ZINARMLOUXQARO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.59, ALogP 3.04, HBA 8, HBD 1, PSA 91.32, QED 0.65
Compound (SMILES): O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccc(F)cc2)nc1
InChIKey: LMGUUVWYFJIKCD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 370.47, ALogP 4.28, HBA 3, HBD 2, PSA 57.26, QED 0.72
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: NSEYQHXUJJGSKW-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 525.53, ALogP 6.68, HBA 4, HBD 0, PSA 55.2, QED 0.24
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: UGEICSSTWXHBRN-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 539.55, ALogP 7.07, HBA 4, HBD 0, PSA 55.2, QED 0.22
Compound (SMILES): CCCN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: JWWJEENUMHZSBN-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 553.58, ALogP 7.46, HBA 4, HBD 0, PSA 55.2, QED 0.2
Compound (SMILES): Oc1ccccc1C[C@H](c1ccccc1)N1CCNCC1
InChIKey: SBKGLFTUHHUCII-QGZVFWFLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 282.39, ALogP 2.58, HBA 3, HBD 2, PSA 35.5, QED 0.9
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(Cl)cc3)c(=O)c1n2C
InChIKey: ILHYLKIQDKOBBN-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 343.84, ALogP 3.96, HBA 5, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): Cc1ccc(Cn2ncc3c4sc(C)cc4n(C)c3c2=O)cc1
InChIKey: UQLJAVZNLAIOKI-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 323.42, ALogP 3.61, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(C(F)(F)F)cc3)c(=O)c1n2C
InChIKey: KAVDTTOWPCQQQQ-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 377.39, ALogP 4.33, HBA 5, HBD 0, PSA 39.82, QED 0.52
Compound (SMILES): COc1ccc(Cn2ncc3c4sc(C)cc4n(C)c3c2=O)cc1
InChIKey: KVSRPNXLXRZLOW-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 339.42, ALogP 3.32, HBA 6, HBD 0, PSA 49.05, QED 0.58
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(F)cc3F)c(=O)c1n2C
InChIKey: WPYJTJIDVZJTNR-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 345.37, ALogP 3.58, HBA 5, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3c(F)cccc3F)c(=O)c1n2C
InChIKey: ZBXCVGUUAANFDY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.37, ALogP 3.58, HBA 5, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CN(Cc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccco2)c(C)c1
InChIKey: OLAPRRPHWILKIM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 450.54, ALogP 4.78, HBA 5, HBD 2, PSA 92.01, QED 0.46
Compound (SMILES): Cc1nc(-c2cccs2)sc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: ASTAPGJBBBKTEX-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 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 419.62, ALogP 6.42, HBA 5, HBD 0, PSA 29.02, QED 0.37
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cnc(-c4ccccc4)s3)ccc2c1
InChIKey: CRBTZFVQVOXBBO-GOSISDBHSA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 399.56, ALogP 6.05, HBA 4, HBD 0, PSA 29.02, QED 0.41
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc(-n4ccc(=O)cc4)cc3)ccc2c1
InChIKey: AFPODXVEPNVDCE-HXUWFJFHSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 409.53, ALogP 5.08, HBA 4, HBD 0, PSA 38.13, QED 0.46
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc(N4CCCCC4)cc3)ccc2c1
InChIKey: ZKIWXUBGHCOMER-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 399.58, ALogP 5.92, HBA 3, HBD 0, PSA 19.37, QED 0.53
Compound (SMILES): CC1CCN(c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)CC1
InChIKey: YAOWUNOWVQEGOW-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 337.51, ALogP 4.5, HBA 3, HBD 0, PSA 19.37, QED 0.82
Compound (SMILES): CNCCCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: MFTRIVHFDLRKDH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in CHO cells
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 335.4, ALogP 2.64, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CC(C)N(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: STMSGZQNLAWSTI-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 553.58, ALogP 7.45, HBA 4, HBD 0, PSA 55.2, QED 0.21
Compound (SMILES): CCCCN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: HREMNIGLVBCLQV-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 567.61, ALogP 7.85, HBA 4, HBD 0, PSA 55.2, QED 0.18
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: DXBJGDVBQPEMOB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity after 24 hrs
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 525.53, ALogP 6.79, HBA 4, HBD 1, PSA 63.99, QED 0.25
Compound (SMILES): CC(C)Oc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: HSRUEFWMMBYMIL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 3160 nM (pChEMBL 5.5)
Descriptors: MW 324.47, ALogP 3.66, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): c1ccc(C(Cc2ccccc2OC2CC2)N2CCNCC2)cc1
InChIKey: NSVJPFSJIISEIG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 322.45, ALogP 3.42, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): c1ccc(C(Cc2ccccc2OCC2CC2)N2CCNCC2)cc1
InChIKey: AQGRUVIDIWOMIH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 336.48, ALogP 3.66, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): c1ccc(C(Cc2cccc3c2OCC3)N2CCNCC2)cc1
InChIKey: JLTIELDULXFJCW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 3160 nM (pChEMBL 5.5)
Descriptors: MW 308.43, ALogP 2.81, HBA 3, HBD 1, PSA 24.5, QED 0.94