lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Mixed type inhibition of human recombinant CYP2J2 assessed as reduction in astemizole O-demethylation by LC-MS/MS method
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HTQMVQVXFRQIKW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Non-competitive inhibition of human recombinant CYP2J2 assessed as reduction in astemizole O-demethylation by LC-MS/MS method and Dixon plot
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 5409.2 nM (pChEMBL 5.269999980926514)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HTQMVQVXFRQIKW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of human recombinant CYP2J2 assessed as reduction in astemizole O-demethylation after 30 mins by LC-MS/MS method in presence of 1 mM NADPH
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HTQMVQVXFRQIKW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of human recombinant CYP2J2 assessed as reduction in astemizole O-demethylation reduction in astemizole O-demethylation after 30 mins by LC-MS/MS method in absence of 1 mM NADPH
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HTQMVQVXFRQIKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin substrate by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 5147.8 nM (pChEMBL 5.289999961853027)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HTQMVQVXFRQIKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using omeprazole substrate by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HTQMVQVXFRQIKW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide substrate by LC-MS/MS method
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HTQMVQVXFRQIKW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol substrate by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HTQMVQVXFRQIKW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone substrate by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 4899 nM (pChEMBL 5.309999942779541)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HTQMVQVXFRQIKW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of human recombinant CYP2J2 assessed as reduction in astemizole O-demethylation by LC-MS/MS method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HTQMVQVXFRQIKW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation at Gal4 fused PPARgamma LBD (unknown origin) expressed in African green monkey COS7 cells after 42 hrs by luciferase assay
Measurement: EC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 7854.1 nM (pChEMBL 5.110000133514404)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HTQMVQVXFRQIKW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluoromone from GST-tagged recombinant human PPARgamma ligand binding domain by LanthaScreen TR-FRET assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HTQMVQVXFRQIKW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in fall armyworm sf9 cell plasma membrane vesicles assessed as reduction in vesicle-associated [3H]-taurocholate transport preincubated for 10 mins prior to ATP addition measured after 15 mins in presence of [3H]-taurocholate by topcount based membrane vesicle transport assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HTQMVQVXFRQIKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15438
Assay: Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 10 mins by membrane vesicle transport assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HTQMVQVXFRQIKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HTQMVQVXFRQIKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in dog MDCK-II-BCRP cells mediated pheophorbide A efflux and measured after 60 mins using pheophorbide A as fluorescent substrate by flow cytometry
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 5699.9 nM (pChEMBL 5.239999771118164)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HTQMVQVXFRQIKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HTQMVQVXFRQIKW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HTQMVQVXFRQIKW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in absence of Triton X-100
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HTQMVQVXFRQIKW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HTQMVQVXFRQIKW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HTQMVQVXFRQIKW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assay for Modulators of Hemoglobin Beta Chain Splicing at IVS2 654 locus. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 7099.3 nM (pChEMBL 5.150000095367432)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards human NTSR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards human NPY2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro cell free assay measured by fluorescence polarization method in vitro cell free assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 17412.1 nM (pChEMBL 4.760000228881836)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 13523.2 nM (pChEMBL 4.869999885559082)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 = 9554.8 nM (pChEMBL 5.019999980926514)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 = 17631.9 nM (pChEMBL 4.75)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 = 14478 nM (pChEMBL 4.840000152587891)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 5157.5 nM (pChEMBL 5.289999961853027)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24