lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(C)cc2c(CO)n[nH]c(=O)c2c1C
InChIKey: DUQOOLBWGUKRAJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.29, ALogP 1.21, HBA 5, HBD 2, PSA 92.28, QED 0.82
Compound (SMILES): CC[C@@H](C(N)=O)N1CCCC1=O
InChIKey: HPHUVLMMVZITSG-LURJTMIESA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.21, ALogP -0.13, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C
InChIKey: OPQRBXUBWHDHPQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.34, ALogP 2.44, HBA 7, HBD 1, PSA 81.4, QED 0.52
Compound (SMILES): CCCCCCCCCc1ccc(O)cc1
InChIKey: IGFHQQFPSIBGKE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 220.36, ALogP 4.69, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): O=C(O)Cc1ccc(O)c(O)c1
InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 168.15, ALogP 0.72, HBA 3, HBD 3, PSA 77.76, QED 0.57
Compound (SMILES): O=C(O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: WWEKTFINADFAEC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 239.23, ALogP 3.19, HBA 3, HBD 1, PSA 63.33, QED 0.75
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: YTRMTPPVNRALON-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.27, ALogP 3.6, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CCOC(=O)c1c(C)cc2c(CO)n[nH]c(=O)c2c1C
InChIKey: DUQOOLBWGUKRAJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.29, ALogP 1.21, HBA 5, HBD 2, PSA 92.28, QED 0.82
Compound (SMILES): CC[C@@H](C(N)=O)N1CCCC1=O
InChIKey: HPHUVLMMVZITSG-LURJTMIESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.21, ALogP -0.13, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C
InChIKey: OPQRBXUBWHDHPQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 289.34, ALogP 2.44, HBA 7, HBD 1, PSA 81.4, QED 0.52
Compound (SMILES): CCCCCCCCCc1ccc(O)cc1
InChIKey: IGFHQQFPSIBGKE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)
Measurement: IC50 = 1915 nM (pChEMBL 5.71999979019165)
Descriptors: MW 220.36, ALogP 4.69, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): O=C(O)Cc1ccc(O)c(O)c1
InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 168.15, ALogP 0.72, HBA 3, HBD 3, PSA 77.76, QED 0.57
Compound (SMILES): O=C(O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: WWEKTFINADFAEC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 239.23, ALogP 3.19, HBA 3, HBD 1, PSA 63.33, QED 0.75
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: YTRMTPPVNRALON-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.27, ALogP 3.6, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CCOC(=O)c1c(C)cc2c(CO)n[nH]c(=O)c2c1C
InChIKey: DUQOOLBWGUKRAJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.29, ALogP 1.21, HBA 5, HBD 2, PSA 92.28, QED 0.82
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C
InChIKey: OPQRBXUBWHDHPQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.34, ALogP 2.44, HBA 7, HBD 1, PSA 81.4, QED 0.52
Compound (SMILES): CCCCCCCCCc1ccc(O)cc1
InChIKey: IGFHQQFPSIBGKE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)
Measurement: Ki = 1082 nM (pChEMBL 5.96999979019165)
Descriptors: MW 220.36, ALogP 4.69, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): O=C(O)Cc1ccc(O)c(O)c1
InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 168.15, ALogP 0.72, HBA 3, HBD 3, PSA 77.76, QED 0.57
Compound (SMILES): O=C(O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: WWEKTFINADFAEC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 239.23, ALogP 3.19, HBA 3, HBD 1, PSA 63.33, QED 0.75
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: YTRMTPPVNRALON-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 249.27, ALogP 3.6, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CCOC(=O)c1c(C)cc2c(CO)n[nH]c(=O)c2c1C
InChIKey: DUQOOLBWGUKRAJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.29, ALogP 1.21, HBA 5, HBD 2, PSA 92.28, QED 0.82
Compound (SMILES): CC[C@@H](C(N)=O)N1CCCC1=O
InChIKey: HPHUVLMMVZITSG-LURJTMIESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.21, ALogP -0.13, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C
InChIKey: OPQRBXUBWHDHPQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D3 (unknown origin)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 289.34, ALogP 2.44, HBA 7, HBD 1, PSA 81.4, QED 0.52
Compound (SMILES): CCCCCCCCCc1ccc(O)cc1
InChIKey: IGFHQQFPSIBGKE-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 220.36, ALogP 4.69, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 19489.9 nM (pChEMBL 4.710000038146973)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): O=C(O)Cc1ccc(O)c(O)c1
InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 168.15, ALogP 0.72, HBA 3, HBD 3, PSA 77.76, QED 0.57
Compound (SMILES): O=C(O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: WWEKTFINADFAEC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 239.23, ALogP 3.19, HBA 3, HBD 1, PSA 63.33, QED 0.75
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: YTRMTPPVNRALON-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 249.27, ALogP 3.6, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CCOC(=O)c1c(C)cc2c(CO)n[nH]c(=O)c2c1C
InChIKey: DUQOOLBWGUKRAJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.29, ALogP 1.21, HBA 5, HBD 2, PSA 92.28, QED 0.82
Compound (SMILES): CC[C@@H](C(N)=O)N1CCCC1=O
InChIKey: HPHUVLMMVZITSG-LURJTMIESA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.21, ALogP -0.13, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CCCCCCCCCc1ccc(O)cc1
InChIKey: IGFHQQFPSIBGKE-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: Ki = 2543 nM (pChEMBL 5.590000152587891)
Descriptors: MW 220.36, ALogP 4.69, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): O=C(O)Cc1ccc(O)c(O)c1
InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 168.15, ALogP 0.72, HBA 3, HBD 3, PSA 77.76, QED 0.57
Compound (SMILES): O=C(O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: WWEKTFINADFAEC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 239.23, ALogP 3.19, HBA 3, HBD 1, PSA 63.33, QED 0.75
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: YTRMTPPVNRALON-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 249.27, ALogP 3.6, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CCOC(=O)c1c(C)cc2c(CO)n[nH]c(=O)c2c1C
InChIKey: DUQOOLBWGUKRAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.29, ALogP 1.21, HBA 5, HBD 2, PSA 92.28, QED 0.82
Compound (SMILES): CC[C@@H](C(N)=O)N1CCCC1=O
InChIKey: HPHUVLMMVZITSG-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.21, ALogP -0.13, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CCCCCCCCCc1ccc(O)cc1
InChIKey: IGFHQQFPSIBGKE-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: DRUGMATRIX: Adrenergic beta3 radioligand binding (ligand: [125I] Cyanopindolol)
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 220.36, ALogP 4.69, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): O=C(O)Cc1ccc(O)c(O)c1
InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 168.15, ALogP 0.72, HBA 3, HBD 3, PSA 77.76, QED 0.57
Compound (SMILES): O=C(O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: WWEKTFINADFAEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 239.23, ALogP 3.19, HBA 3, HBD 1, PSA 63.33, QED 0.75
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: YTRMTPPVNRALON-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 249.27, ALogP 3.6, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CCOC(=O)c1c(C)cc2c(CO)n[nH]c(=O)c2c1C
InChIKey: DUQOOLBWGUKRAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.29, ALogP 1.21, HBA 5, HBD 2, PSA 92.28, QED 0.82
Compound (SMILES): CC[C@@H](C(N)=O)N1CCCC1=O
InChIKey: HPHUVLMMVZITSG-LURJTMIESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.21, ALogP -0.13, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CCCCCCCCCc1ccc(O)cc1
InChIKey: IGFHQQFPSIBGKE-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: DRUGMATRIX: Adrenergic beta3 radioligand binding (ligand: [125I] Cyanopindolol)
Measurement: Ki = 3142 nM (pChEMBL 5.5)
Descriptors: MW 220.36, ALogP 4.69, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): O=C(O)Cc1ccc(O)c(O)c1
InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 49832 nM (pChEMBL 4.300000190734863)
Descriptors: MW 168.15, ALogP 0.72, HBA 3, HBD 3, PSA 77.76, QED 0.57
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: YTRMTPPVNRALON-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 249.27, ALogP 3.6, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CCCCCCCCCc1ccc(O)cc1
InChIKey: IGFHQQFPSIBGKE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: IC50 = 1254 nM (pChEMBL 5.900000095367432)
Descriptors: MW 220.36, ALogP 4.69, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): O=C(O)Cc1ccc(O)c(O)c1
InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 168.15, ALogP 0.72, HBA 3, HBD 3, PSA 77.76, QED 0.57
Compound (SMILES): O=C(O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: WWEKTFINADFAEC-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 239.23, ALogP 3.19, HBA 3, HBD 1, PSA 63.33, QED 0.75
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: YTRMTPPVNRALON-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.27, ALogP 3.6, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CC[C@@H](C(N)=O)N1CCCC1=O
InChIKey: HPHUVLMMVZITSG-LURJTMIESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.21, ALogP -0.13, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CCCCCCCCCc1ccc(O)cc1
InChIKey: IGFHQQFPSIBGKE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: Ki = 1244 nM (pChEMBL 5.909999847412109)
Descriptors: MW 220.36, ALogP 4.69, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): O=C(O)Cc1ccc(O)c(O)c1
InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 168.15, ALogP 0.72, HBA 3, HBD 3, PSA 77.76, QED 0.57
Compound (SMILES): O=C(O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: WWEKTFINADFAEC-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 239.23, ALogP 3.19, HBA 3, HBD 1, PSA 63.33, QED 0.75
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: YTRMTPPVNRALON-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.27, ALogP 3.6, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CC[C@@H](C(N)=O)N1CCCC1=O
InChIKey: HPHUVLMMVZITSG-LURJTMIESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.21, ALogP -0.13, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CCCCCCCCCc1ccc(O)cc1
InChIKey: IGFHQQFPSIBGKE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: IC50 = 1649 nM (pChEMBL 5.78000020980835)
Descriptors: MW 220.36, ALogP 4.69, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): O=C(O)Cc1ccc(O)c(O)c1
InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 168.15, ALogP 0.72, HBA 3, HBD 3, PSA 77.76, QED 0.57
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: YTRMTPPVNRALON-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.27, ALogP 3.6, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CC[C@@H](C(N)=O)N1CCCC1=O
InChIKey: HPHUVLMMVZITSG-LURJTMIESA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.21, ALogP -0.13, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CCCCCCCCCc1ccc(O)cc1
InChIKey: IGFHQQFPSIBGKE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 220.36, ALogP 4.69, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): O=C(O)Cc1ccc(O)c(O)c1
InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 168.15, ALogP 0.72, HBA 3, HBD 3, PSA 77.76, QED 0.57
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: YTRMTPPVNRALON-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.27, ALogP 3.6, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CC[C@@H](C(N)=O)N1CCCC1=O
InChIKey: HPHUVLMMVZITSG-LURJTMIESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.21, ALogP -0.13, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CCCCCCCCCc1ccc(O)cc1
InChIKey: IGFHQQFPSIBGKE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: DRUGMATRIX: Estrogen ERalpha radioligand binding (ligand: [3H] Estradiol)
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 220.36, ALogP 4.69, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): O=C(O)Cc1ccc(O)c(O)c1
InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 168.15, ALogP 0.72, HBA 3, HBD 3, PSA 77.76, QED 0.57
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: YTRMTPPVNRALON-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.27, ALogP 3.6, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CC[C@@H](C(N)=O)N1CCCC1=O
InChIKey: HPHUVLMMVZITSG-LURJTMIESA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Compound was evaluated for inhibition of human SCN5A in an in vitro cell-based assay measured by IonWorks automated patch clamp
Measurement: AC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 170.21, ALogP -0.13, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CCCCCCCCCc1ccc(O)cc1
InChIKey: IGFHQQFPSIBGKE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: DRUGMATRIX: Estrogen ERalpha radioligand binding (ligand: [3H] Estradiol)
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 220.36, ALogP 4.69, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): O=C(O)Cc1ccc(O)c(O)c1
InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 168.15, ALogP 0.72, HBA 3, HBD 3, PSA 77.76, QED 0.57
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: YTRMTPPVNRALON-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.27, ALogP 3.6, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CC[C@@H](C(N)=O)N1CCCC1=O
InChIKey: HPHUVLMMVZITSG-LURJTMIESA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Compound was evaluated for inhibition of human CACNA1C in an in vitro cell-based assay measured by IonWorks automated patch clamp
Measurement: AC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 170.21, ALogP -0.13, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CCCCCCCCCc1ccc(O)cc1
InChIKey: IGFHQQFPSIBGKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2C radioligand binding (ligand: [3H] Mesulergine)
Measurement: IC50 = 2571 nM (pChEMBL 5.590000152587891)
Descriptors: MW 220.36, ALogP 4.69, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): O=C(O)Cc1ccc(O)c(O)c1
InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 168.15, ALogP 0.72, HBA 3, HBD 3, PSA 77.76, QED 0.57
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: YTRMTPPVNRALON-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 249.27, ALogP 3.6, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CC[C@@H](C(N)=O)N1CCCC1=O
InChIKey: HPHUVLMMVZITSG-LURJTMIESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.21, ALogP -0.13, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CCCCCCCCCc1ccc(O)cc1
InChIKey: IGFHQQFPSIBGKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2C radioligand binding (ligand: [3H] Mesulergine)
Measurement: Ki = 1347 nM (pChEMBL 5.869999885559082)
Descriptors: MW 220.36, ALogP 4.69, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): O=C(O)Cc1ccc(O)c(O)c1
InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 168.15, ALogP 0.72, HBA 3, HBD 3, PSA 77.76, QED 0.57
Compound (SMILES): CCCCCCCCCc1ccc(O)cc1
InChIKey: IGFHQQFPSIBGKE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine)
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 220.36, ALogP 4.69, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): CC[C@@H](C(N)=O)N1CCCC1=O
InChIKey: HPHUVLMMVZITSG-LURJTMIESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.21, ALogP -0.13, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CCCCCCCCCc1ccc(O)cc1
InChIKey: IGFHQQFPSIBGKE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine)
Measurement: Ki = 1795 nM (pChEMBL 5.75)
Descriptors: MW 220.36, ALogP 4.69, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human HTR2A in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 5584.4 nM (pChEMBL 5.25)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): CC[C@@H](C(N)=O)N1CCCC1=O
InChIKey: HPHUVLMMVZITSG-LURJTMIESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.21, ALogP -0.13, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CCCCCCCCCc1ccc(O)cc1
InChIKey: IGFHQQFPSIBGKE-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968)
Measurement: IC50 = 4514 nM (pChEMBL 5.340000152587891)
Descriptors: MW 220.36, ALogP 4.69, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): CC[C@@H](C(N)=O)N1CCCC1=O
InChIKey: HPHUVLMMVZITSG-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.21, ALogP -0.13, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CCCCCCCCCc1ccc(O)cc1
InChIKey: IGFHQQFPSIBGKE-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968)
Measurement: Ki = 1505 nM (pChEMBL 5.820000171661377)
Descriptors: MW 220.36, ALogP 4.69, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): CC[C@@H](C(N)=O)N1CCCC1=O
InChIKey: HPHUVLMMVZITSG-LURJTMIESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.21, ALogP -0.13, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): CC[C@@H](C(N)=O)N1CCCC1=O
InChIKey: HPHUVLMMVZITSG-LURJTMIESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.21, ALogP -0.13, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): CC[C@@H](C(N)=O)N1CCCC1=O
InChIKey: HPHUVLMMVZITSG-LURJTMIESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR 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 170.21, ALogP -0.13, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): CC[C@@H](C(N)=O)N1CCCC1=O
InChIKey: HPHUVLMMVZITSG-LURJTMIESA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 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 170.21, ALogP -0.13, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as increase in inducible SEAP level incubated for overnight by QUANTI-Blue reagent based assay
Measurement: EC50 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): CC[C@@H](C(N)=O)N1CCCC1=O
InChIKey: HPHUVLMMVZITSG-LURJTMIESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.21, ALogP -0.13, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin)
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): CC[C@@H](C(N)=O)N1CCCC1=O
InChIKey: HPHUVLMMVZITSG-LURJTMIESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.21, ALogP -0.13, HBA 2, HBD 1, PSA 63.4, QED 0.64