lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-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 = 2933.6 nM (pChEMBL 5.53000020980835)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-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 = 12453.7 nM (pChEMBL 4.909999847412109)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-CYP from human beta2-adrenergic receptor expressed in COS-7 cells by gamma counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-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 = 4430.1 nM (pChEMBL 5.349999904632568)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]-CYP from human beta1-adrenergic receptor expressed in COS-7 cells by gamma counting
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human EDNRB in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-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 = 13508.9 nM (pChEMBL 4.869999885559082)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-CYP from human beta2-adrenergic receptor Y308A mutant expressed in COS-7 cells by gamma counting
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-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 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as intracellular cAMP accumulation after 1 hr
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-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 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to adrenergic beta1 receptor
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-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 = 7559.1 nM (pChEMBL 5.119999885559082)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in guinea pig trachea assessed as inhibition of electrically-stimulated contraction
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-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 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-dihydroalprenolol from human beta2-adrenoceptor expressed in HEK cells after 4 hrs
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-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 = 6904 nM (pChEMBL 5.159999847412109)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2-adrenoceptor after 90 mins by liquid scintillation counting
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at recombinant human beta1-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2-adrenoceptor endogenously expressed in human BEAS-2B cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 receptor in guinea pig trachea assessed as slow onset of inhibition of electrically stimulated contraction
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 = 446683.6 nM (pChEMBL 3.3499999046325684)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig trachea assessed as inhibition of histamine-induced contraction
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2S receptor expressed in CHO cells
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]7-HO-PIPAT from human D3R expressed in HEK cells
Measurement: Ki = 1049 nM (pChEMBL 5.980000019073486)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.04467 nM (pChEMBL 10.350000381469727)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in CHO cells assessed as increase in intracellular cAMP level incubated for 1 hr by alphascreen technology
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHO cells assessed as increase in intracellular cAMP level incubated for 1 hr by alphascreen technology
Measurement: EC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]-CGP-12177 from murine beta1-adrenergic receptor expressed in HEK293T cells after 60 mins by radioligand competition binding assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2-adrenergic receptor (unknown origin) expressed in HEK293T cells harboring GFP/Rluc2-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment incubated for 5 mins in presence of GSK2 and coelenterazine 400a by BRET assay
Measurement: EC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta1-adrenergic receptor (unknown origin) expressed in HEK293T cells harboring GFP/Rluc2-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment incubated for 5 mins in presence of GRK5 and coelenterazine 400a by BRET assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2-adrenergic receptor (unknown origin) expressed in HEK293T cells harboring GFP/Rluc2-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment incubated for 5 mins in presence of GSK5 and coelenterazine 400a by BRET assay
Measurement: EC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta1-adrenergic receptor (unknown origin) expressed in HEK293T cells harboring Rluc2-117-GalphaS/GFP10-Ggamma/Gbeta1 assessed as activation of GalphaS incubated for 5 mins in presence of coelenterazine 400a by BRET assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor expressed in CHO cells after 60 mins by radioligand competition binding assay
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards human NPY2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]DHA from inactive/G protein-uncoupled human beta2-AR expressed in CHO cell membranes assessed as intrinsic Kd by liquid scintillation counting
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]DHA from inactive/G protein-uncoupled human beta2-AR expressed in CHO cell membranes by liquid scintillation counting
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 = 901.1 nM (pChEMBL 6.039999961853027)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-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 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31