lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: FSKFPVLPFLJRQB-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 245.37, ALogP 3.3, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C
InChIKey: RBQOQRRFDPXAGN-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 306.37, ALogP 1.07, HBA 7, HBD 0, PSA 78.89, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ICUTUKXCWQYESQ-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 315.59, ALogP 5.29, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: FSKFPVLPFLJRQB-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 245.37, ALogP 3.3, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C
InChIKey: RBQOQRRFDPXAGN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.37, ALogP 1.07, HBA 7, HBD 0, PSA 78.89, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ICUTUKXCWQYESQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.59, ALogP 5.29, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C
InChIKey: RBQOQRRFDPXAGN-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 = 8957.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 306.37, ALogP 1.07, HBA 7, HBD 0, PSA 78.89, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ICUTUKXCWQYESQ-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 = 25394.5 nM (pChEMBL 4.590000152587891)
Descriptors: MW 315.59, ALogP 5.29, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C
InChIKey: RBQOQRRFDPXAGN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.37, ALogP 1.07, HBA 7, HBD 0, PSA 78.89, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ICUTUKXCWQYESQ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.59, ALogP 5.29, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C
InChIKey: RBQOQRRFDPXAGN-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 306.37, ALogP 1.07, HBA 7, HBD 0, PSA 78.89, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ICUTUKXCWQYESQ-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 315.59, ALogP 5.29, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C
InChIKey: RBQOQRRFDPXAGN-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 306.37, ALogP 1.07, HBA 7, HBD 0, PSA 78.89, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ICUTUKXCWQYESQ-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 315.59, ALogP 5.29, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C
InChIKey: RBQOQRRFDPXAGN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.37, ALogP 1.07, HBA 7, HBD 0, PSA 78.89, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ICUTUKXCWQYESQ-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 = 701.6 nM (pChEMBL 6.150000095367432)
Descriptors: MW 315.59, ALogP 5.29, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-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 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C
InChIKey: RBQOQRRFDPXAGN-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 306.37, ALogP 1.07, HBA 7, HBD 0, PSA 78.89, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ICUTUKXCWQYESQ-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 315.59, ALogP 5.29, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-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 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C
InChIKey: RBQOQRRFDPXAGN-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 306.37, ALogP 1.07, HBA 7, HBD 0, PSA 78.89, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ICUTUKXCWQYESQ-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 = 2438.1 nM (pChEMBL 5.610000133514404)
Descriptors: MW 315.59, ALogP 5.29, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-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 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-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 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-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 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-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 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-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 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-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 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-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 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-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 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-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 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-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 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-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 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-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 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-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 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-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 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-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 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-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 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-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 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-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 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-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 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-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 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-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 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-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 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-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 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CC(C)CC(COCc1ccc(Cl)cc1)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CCC1=O
InChIKey: CWTPYXJRAIJROB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 510.98, ALogP 5.66, HBA 3, HBD 0, PSA 49.85, QED 0.46
Compound (SMILES): Cc1ccc(C)c2c(N)c3c(nc12)CCCCC3.O=C(O)c1cncc(Br)c1
InChIKey: FCXCEXKSEMMNHE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  944 nM (pChEMBL 6.025000095367432)
Descriptors: MW 442.36
Compound (SMILES): CCC(C)[C@H](NC(=O)Nc1ccc(C(C)=O)cc1)C(=O)OC
InChIKey: MOBYMHLXDFGHEO-SBNLOKMTSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.36, ALogP 2.6, HBA 4, HBD 2, PSA 84.5, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)CC1
InChIKey: FCHZFERVLGNYKB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.86, ALogP 3.97, HBA 5, HBD 0, PSA 58.81, QED 0.67
Compound (SMILES): COc1ccc(C(=O)CSc2nncn2C)cc1
InChIKey: VSKKWDMIDTVZIW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.32, ALogP 1.8, HBA 6, HBD 0, PSA 57.01, QED 0.61
Compound (SMILES): Cc1ccsc1C(=O)OCC(=O)Nc1sccc1C(N)=O
InChIKey: HBSVYAQHBPRWHF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.38, ALogP 2.01, HBA 6, HBD 2, PSA 98.49, QED 0.82
Compound (SMILES): CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1
InChIKey: NTBJJRMOHOYDPS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 486.58, ALogP 3.45, HBA 8, HBD 1, PSA 122.47, QED 0.38
Compound (SMILES): O=C(CCn1nnc2ccccc21)Nc1nnc(COc2ccc(F)cc2)s1
InChIKey: SKBGRLZLHFWJAR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 398.42, ALogP 3.03, HBA 8, HBD 1, PSA 94.82, QED 0.51
Compound (SMILES): N#Cc1cc2c(nc1SCC(=O)O)CCCCC2
InChIKey: MUFJWHFGQCIKSO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.33, ALogP 2.4, HBA 4, HBD 1, PSA 73.98, QED 0.67
Compound (SMILES): COc1ccc(N(Cc2cc(O)nc3ccccc23)C(=O)c2ccco2)cc1
InChIKey: KEGYXOBTPFXVQX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.4, ALogP 4.39, HBA 5, HBD 1, PSA 75.8, QED 0.56
Compound (SMILES): CCN(CCCCN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)C(=O)N(C)C2=O
InChIKey: LPCLCYVTELKQAR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 405.45, ALogP 2.82, HBA 5, HBD 0, PSA 78, QED 0.52
Compound (SMILES): CCN1CCCC1Cn1cnc2c3ccc(OC)cc3nc-2c1O
InChIKey: DFJOIMLNAKAYQF-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.4, ALogP 2.73, HBA 6, HBD 1, PSA 63.41, QED 0.8
Compound (SMILES): CCN(CC)C(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1
InChIKey: JXEZZWDBHKZLIA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 431.56, ALogP 3.45, HBA 4, HBD 1, PSA 86.79, QED 0.66
Compound (SMILES): COc1ccccc1CNC(=O)C1CCN(c2nc3ccccc3o2)CC1
InChIKey: YSOKVFKDJMTPHJ-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.43, ALogP 3.37, HBA 5, HBD 1, PSA 67.6, QED 0.75
Compound (SMILES): CCn1c(CSc2nnc(-c3cccnc3)n2-c2ccccc2C)nc2cc(C(=O)O)ccc21.Cl
InChIKey: LVBIULKBRHXXAC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 470.56, ALogP 5, HBA 8, HBD 1, PSA 98.72, QED 0.33