lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: GFNANZIMVAIWHM-OBYCQNJPSA-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 394.44, ALogP 0.62, HBA 6, HBD 4, PSA 115.06, QED 0.55
Compound (SMILES): OCC(O)COc1ccc(Cl)cc1
InChIKey: MXOAEAUPQDYUQM-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 202.64, ALogP 1.07, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 = 8776.1 nM (pChEMBL 5.059999942779541)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: GFNANZIMVAIWHM-OBYCQNJPSA-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 394.44, ALogP 0.62, HBA 6, HBD 4, PSA 115.06, QED 0.55
Compound (SMILES): OCC(O)COc1ccc(Cl)cc1
InChIKey: MXOAEAUPQDYUQM-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 202.64, ALogP 1.07, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: GFNANZIMVAIWHM-OBYCQNJPSA-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 394.44, ALogP 0.62, HBA 6, HBD 4, PSA 115.06, QED 0.55
Compound (SMILES): OCC(O)COc1ccc(Cl)cc1
InChIKey: MXOAEAUPQDYUQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 202.64, ALogP 1.07, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): OCC(O)COc1ccc(Cl)cc1
InChIKey: MXOAEAUPQDYUQM-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 202.64, ALogP 1.07, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): OCC(O)COc1ccc(Cl)cc1
InChIKey: MXOAEAUPQDYUQM-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 202.64, ALogP 1.07, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): OCC(O)COc1ccc(Cl)cc1
InChIKey: MXOAEAUPQDYUQM-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 202.64, ALogP 1.07, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): OCC(O)COc1ccc(Cl)cc1
InChIKey: MXOAEAUPQDYUQM-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 202.64, ALogP 1.07, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): OCC(O)COc1ccc(Cl)cc1
InChIKey: MXOAEAUPQDYUQM-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 202.64, ALogP 1.07, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): OCC(O)COc1ccc(Cl)cc1
InChIKey: MXOAEAUPQDYUQM-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 202.64, ALogP 1.07, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): OCC(O)COc1ccc(Cl)cc1
InChIKey: MXOAEAUPQDYUQM-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 202.64, ALogP 1.07, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): OCC(O)COc1ccc(Cl)cc1
InChIKey: MXOAEAUPQDYUQM-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 202.64, ALogP 1.07, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): OCC(O)COc1ccc(Cl)cc1
InChIKey: MXOAEAUPQDYUQM-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 202.64, ALogP 1.07, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Compound was evaluated for inhibition of human SCN5A in an in vitro cell-based assay measured by IonWorks automated patch clamp
Measurement: AC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Compound was evaluated for inhibition of human CACNA1C in an in vitro cell-based assay measured by IonWorks automated patch clamp
Measurement: AC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human HTR2A in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-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 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): CCOc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-]
InChIKey: ATIFZYVEKOECGG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]Ro15-1788 from rat recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 356.12, ALogP 1.52, HBA 5, HBD 0, PSA 66.36, QED 0.4
Compound (SMILES): CCOc1ccc2nnc3c(I)cnn3c2c1
InChIKey: AJHVCISLVJORHI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]Ro15-1788 from rat recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 340.12, ALogP 2.28, HBA 5, HBD 0, PSA 52.31, QED 0.67
Compound (SMILES): CCOc1ccc2n[n+]([O-])c3c(I)cnn3c2c1
InChIKey: WCCZXUPINLWQPL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]Ro15-1788 from rat recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 356.12, ALogP 1.52, HBA 5, HBD 0, PSA 66.36, QED 0.4
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCOC[C@H]2C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIKey: ITXAAOWFOURIHK-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 522.6, ALogP 3.12, HBA 5, HBD 3, PSA 128.28, QED 0.51
Compound (SMILES): CCOc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-]
InChIKey: ATIFZYVEKOECGG-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]Ro15-1788 from rat recombinant GABA alpha-3-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 356.12, ALogP 1.52, HBA 5, HBD 0, PSA 66.36, QED 0.4
Compound (SMILES): CCOc1ccc2nnc3c(I)cnn3c2c1
InChIKey: AJHVCISLVJORHI-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]Ro15-1788 from rat recombinant GABA alpha-3-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 340.12, ALogP 2.28, HBA 5, HBD 0, PSA 52.31, QED 0.67
Compound (SMILES): CCOc1ccc2n[n+]([O-])c3c(I)cnn3c2c1
InChIKey: WCCZXUPINLWQPL-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]Ro15-1788 from rat recombinant GABA alpha-3-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 356.12, ALogP 1.52, HBA 5, HBD 0, PSA 66.36, QED 0.4
Compound (SMILES): CCOc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-]
InChIKey: ATIFZYVEKOECGG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]Ro-151788 from rat recombinant GABA alpha-5-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 356.12, ALogP 1.52, HBA 5, HBD 0, PSA 66.36, QED 0.4
Compound (SMILES): CCOc1ccc2nnc3c(I)cnn3c2c1
InChIKey: AJHVCISLVJORHI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]Ro-151788 from rat recombinant GABA alpha-5-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 340.12, ALogP 2.28, HBA 5, HBD 0, PSA 52.31, QED 0.67
Compound (SMILES): CCOc1ccc2n[n+]([O-])c3c(I)cnn3c2c1
InChIKey: WCCZXUPINLWQPL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]Ro-151788 from rat recombinant GABA alpha-5-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 356.12, ALogP 1.52, HBA 5, HBD 0, PSA 66.36, QED 0.4
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl
InChIKey: WIBDJDYXWICGSX-SFTDATJTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 539.99, ALogP 5.55, HBA 4, HBD 3, PSA 107.97, QED 0.35
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1
InChIKey: NISLLQUWIJASOV-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster B2 cells assessed as reduction in cell density
Measurement: EC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 296.37, ALogP 3.27, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1
InChIKey: CNKHSLKYRMDDNQ-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 330.82, ALogP 3.93, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1
InChIKey: NISLLQUWIJASOV-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 296.37, ALogP 3.27, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: QYPNKSZPJQQLRK-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster B2 cells assessed as reduction in cell density
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: QYPNKSZPJQQLRK-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: QYPNKSZPJQQLRK-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Binding affinity to Nezara viridula EcR
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: QYPNKSZPJQQLRK-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Binding affinity to Nezara viridula EcR11
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: QYPNKSZPJQQLRK-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Binding affinity to Nezara viridula EcR10
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: QYPNKSZPJQQLRK-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Locusta migratoria
UniProt: O97095
Assay: Binding affinity to Locusta migratoria ecdysone receptor (EcR)
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: QYPNKSZPJQQLRK-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Anthonomus grandis
UniProt: B8RG26
Assay: Binding affinity to Anthonomus grandis ecdysone receptor (EcR)
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: QYPNKSZPJQQLRK-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Leptinotarsa decemlineata
UniProt: Q4W6C8
Assay: Binding affinity to Leptinotarsa decemlineata EcR
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: QYPNKSZPJQQLRK-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Binding affinity to Drosophila melanogaster EcR
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: QYPNKSZPJQQLRK-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Lucilia cuprina
UniProt: O18531
Assay: Binding affinity to Lucilia cuprina EcR
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: QYPNKSZPJQQLRK-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Aedes aegypti
UniProt: P49880
Assay: Binding affinity to Aedes aegypti EcR
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: QYPNKSZPJQQLRK-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Chironomus tentans
UniProt: O45117
Assay: Binding affinity to Chironomus tentans EcR
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: QYPNKSZPJQQLRK-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Plodia interpunctella
UniProt: Q6IVK1
Assay: Binding affinity to Plodia interpunctella (Indian meal moth ) EcR
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: QYPNKSZPJQQLRK-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Chilo suppressalis
UniProt: Q8I1M8
Assay: Binding affinity to Chilo suppressalis (rice stem borer) EcR
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83