lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: NMXUDKKDUSZJDB-LUAWRHEFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 242.76, ALogP 3.4, HBA 4, HBD 0, PSA 25.25, QED 0.7
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-UHFFFAOYSA-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: NMXUDKKDUSZJDB-LUAWRHEFSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 242.76, ALogP 3.4, HBA 4, HBD 0, PSA 25.25, QED 0.7
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: NMXUDKKDUSZJDB-LUAWRHEFSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 242.76, ALogP 3.4, HBA 4, HBD 0, PSA 25.25, QED 0.7
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-UHFFFAOYSA-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: NMXUDKKDUSZJDB-LUAWRHEFSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.76, ALogP 3.4, HBA 4, HBD 0, PSA 25.25, QED 0.7
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 = 21540.7 nM (pChEMBL 4.670000076293945)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 = 29000.1 nM (pChEMBL 4.539999961853027)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 = 25999.8 nM (pChEMBL 4.579999923706055)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-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. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 = 8999.9 nM (pChEMBL 5.050000190734863)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-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. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-UHFFFAOYSA-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 = 6469.9 nM (pChEMBL 5.190000057220459)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 = 15900.1 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 = 15772.5 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-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 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-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 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 = 16579 nM (pChEMBL 4.78000020980835)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 = 7110.3 nM (pChEMBL 5.150000095367432)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 40250 nM (pChEMBL 4.389999866485596)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 = 7341.7 nM (pChEMBL 5.130000114440918)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 = 2381.2 nM (pChEMBL 5.619999885559082)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  26520 nM (pChEMBL 4.576000213623047)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 = 9699.7 nM (pChEMBL 5.010000228881836)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human ADRB1 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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-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 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cn1nc(NC(=O)C2CCC2C(=O)O)c2c(F)cccc21
InChIKey: DLVPXUXEQMYGMP-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71535 nM (pChEMBL 4.144999980926514)
Descriptors: MW 291.28, ALogP 1.76, HBA 4, HBD 2, PSA 84.22, QED 0.9
Compound (SMILES): C=CCN1C(=O)c2ccccc2NC1c1cc(Br)cs1
InChIKey: WKTPXGLSHXJWHA-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71521 nM (pChEMBL 4.145999908447266)
Descriptors: MW 349.25, ALogP 4.26, HBA 3, HBD 1, PSA 32.34, QED 0.84