lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
InChIKey: JRWZLRBJNMZMFE-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 301.39, ALogP 2.96, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARA 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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
InChIKey: JRWZLRBJNMZMFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 2.96, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human NR1H3 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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
InChIKey: JRWZLRBJNMZMFE-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 301.39, ALogP 2.96, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human NR1H3 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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
InChIKey: JRWZLRBJNMZMFE-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 301.39, ALogP 2.96, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human NR1H2 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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
InChIKey: JRWZLRBJNMZMFE-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 301.39, ALogP 2.96, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human NR1H2 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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
InChIKey: JRWZLRBJNMZMFE-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 301.39, ALogP 2.96, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
InChIKey: JRWZLRBJNMZMFE-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 301.39, ALogP 2.96, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
InChIKey: JRWZLRBJNMZMFE-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 301.39, ALogP 2.96, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
InChIKey: JRWZLRBJNMZMFE-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 301.39, ALogP 2.96, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-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 = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
InChIKey: JRWZLRBJNMZMFE-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 301.39, ALogP 2.96, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
InChIKey: JRWZLRBJNMZMFE-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 301.39, ALogP 2.96, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Agonist activity at human RARA 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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at human RARA 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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at human RARB 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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Antagonist activity at human RARB 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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at human RARG 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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 14689.2 nM (pChEMBL 4.829999923706055)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonist activity at human RARG 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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Daunorubicin efflux in NIH-3T3-G185 cells
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of LDS-751 efflux in NIH-3T3-G185 cells
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: TP_TRANSPORTER: inhibition of 9-(2-phosphonomethoxyethyl)adenine(PMEA) efflux (PMEA: 1 uM) in MRP4-expressing HEK293 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15440
Assay: TP_TRANSPORTER: inhibition of 9-(2-phosphonomethoxyethyl)adenine(PMEA) efflux (PMEA: 1 uM) in MRP5-expressing HEK293 cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Rhodamine 123 efflux in NIH-3T3-G185 cells
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: DRUGMATRIX: Lipoxygenase 15-LO enzyme inhibition (substrate: Linoleic acid)
Measurement: IC50 = 6956 nM (pChEMBL 5.159999847412109)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: DRUGMATRIX: Phosphodiesterase PDE5 enzyme inhibition (substrate: [3H]cGMP + cGMP)
Measurement: IC50 = 2831 nM (pChEMBL 5.550000190734863)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in human HEK293 cells assessed as reversal of BCRP-mediated mitoxantrone resistance and measured after 90 mins by FACSflow cytometry analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of the equilibrative nucleoside transporter (ENT1, SLC29A1) as assessed by GPCR-mediated changes in cell morphology using the impedance-based transporter activity through receptor activation (TRACT) assay (PubChem AID: 1745861)
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of human recombinant PDE8A expressed in baculovirus infected Sf9 insect cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-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 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-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 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-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 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-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 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-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 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-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 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human NR1H4 in an in vitro cell free assay measured by luminescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human NR1H4 in an in vitro cell free assay measured by luminescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards human NTSR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-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 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro cell free assay measured by fluorescence polarization method in vitro cell free assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-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 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-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 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-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 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-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 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31