lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 19210 nM (pChEMBL 4.71999979019165)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-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 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-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 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 20210 nM (pChEMBL 4.690000057220459)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP expressed in COS7 cells using CDP-star as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 20 mins by luminescence-based assay
Measurement: IC50 = 20210 nM (pChEMBL 4.690000057220459)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-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 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist 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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-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 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-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 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-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 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-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 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-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 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-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 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-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 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro cell free assay measured by fluorescence polarization method in vitro cell free assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-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 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-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 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell free assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-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 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-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 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-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 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-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 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-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 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-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 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-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 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): Nc1nc2c(-c3ccc[nH]3)nccc2[nH]1
InChIKey: BPADIXRUNSRDOT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-32P] ATP after 30 mins by scintillation counting
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 199.22, ALogP 1.54, HBA 3, HBD 3, PSA 83.38, QED 0.56
Compound (SMILES): Clc1ccc(N2CC3CC2CN3)cn1
InChIKey: BQVKPWLMKZFHIT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 209.68, ALogP 1.29, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2CC3CCC2CN3)c1
InChIKey: IKJZJZXKGKENDY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 189.26, ALogP 1.02, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2CC3CNC(C3)C2)c1
InChIKey: XVIQZJBHPINOMT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2CC3CNCC2C3)c1
InChIKey: ZLHFGGWPDZHAJF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CC3CC2CCN3)cn1
InChIKey: KFMJQCWVEWEXSI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 223.71, ALogP 1.68, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): c1cncc(N2CC3CC2CN3)c1
InChIKey: ZGHKBXCWIZHPBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): C[N+]1(C)CC2CC1CN2c1ccc(Cl)nc1.[I-]
InChIKey: JHKPZMSWESDJJO-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 238.74, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.55
Compound (SMILES): Fc1ccc(N2CC3CC2CN3)cn1
InChIKey: ONPXTLLWQNBLPG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 193.22, ALogP 0.77, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): Cc1ccc(N2CC3CC2CN3)cn1
InChIKey: MDWOWXOFKFFTAB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 189.26, ALogP 0.94, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): COc1ccc(N2CC3CC2CN3)cn1
InChIKey: HNRIHCBMMRMJDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 205.26, ALogP 0.64, HBA 4, HBD 1, PSA 37.39, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC3CC2CN3)cn1
InChIKey: PJZJKCSPIJZHHP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 220.23, ALogP 0.54, HBA 5, HBD 1, PSA 71.3, QED 0.58
Compound (SMILES): Nc1ccc(N2CC3CC2CN3)cn1
InChIKey: QASONRSLKVKRRW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 190.25, ALogP 0.21, HBA 4, HBD 2, PSA 54.18, QED 0.66
Compound (SMILES): N#Cc1cncc(N2CC3CC2CN3)c1
InChIKey: CJRLDFQDWXLGLH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 200.25, ALogP 0.5, HBA 4, HBD 1, PSA 51.95, QED 0.72
Compound (SMILES): NCc1cncc(N2CC3CC2CN3)c1
InChIKey: XVNHHYYONOJITJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 204.28, ALogP 0.09, HBA 4, HBD 2, PSA 54.18, QED 0.72
Compound (SMILES): Oc1cncc(N2CC3CC2CN3)c1
InChIKey: FQXZEMJVGYXBEY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 191.23, ALogP 0.34, HBA 4, HBD 2, PSA 48.39, QED 0.67
Compound (SMILES): Oc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: ATZCFKPMQXDUNL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 225.68, ALogP 0.99, HBA 4, HBD 2, PSA 48.39, QED 0.7
Compound (SMILES): COc1cncc(N2CC3CC2CN3)c1
InChIKey: WTIVOXCWVQKFER-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 205.26, ALogP 0.64, HBA 4, HBD 1, PSA 37.39, QED 0.77
Compound (SMILES): Cc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: FRVGBUBUZLXEJI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 223.71, ALogP 1.59, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Clc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: BOSZMFMAQZTFGS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 244.12, ALogP 1.94, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): COc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: XTBFEBHZTXDLNN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 239.71, ALogP 1.29, HBA 4, HBD 1, PSA 37.39, QED 0.79
Compound (SMILES): NC(=O)c1cncc(N2CC3CC2CN3)c1
InChIKey: IYNBYHMSSSABOB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 218.26, ALogP -0.27, HBA 4, HBD 2, PSA 71.25, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: NNRFRJQMBSBXGO-CIUDSAMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of collagen-induced platelet aggregation
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 433.42, ALogP -4.79, HBA 8, HBD 10, PSA 270.05, QED 0.07
Compound (SMILES): Clc1ccc(N2CC3CC2CN3)cn1
InChIKey: BQVKPWLMKZFHIT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 209.68, ALogP 1.29, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2CC3CC2CN3)c1
InChIKey: ZGHKBXCWIZHPBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.0182 nM (pChEMBL 10.739999771118164)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): Fc1ccc(N2CC3CC2CN3)cn1
InChIKey: ONPXTLLWQNBLPG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 193.22, ALogP 0.77, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): N#Cc1cncc(N2CC3CC2CN3)c1
InChIKey: CJRLDFQDWXLGLH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 200.25, ALogP 0.5, HBA 4, HBD 1, PSA 51.95, QED 0.72
Compound (SMILES): Oc1cncc(N2CC3CC2CN3)c1
InChIKey: FQXZEMJVGYXBEY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 191.23, ALogP 0.34, HBA 4, HBD 2, PSA 48.39, QED 0.67
Compound (SMILES): Oc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: ATZCFKPMQXDUNL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 225.68, ALogP 0.99, HBA 4, HBD 2, PSA 48.39, QED 0.7
Compound (SMILES): COc1cncc(N2CC3CC2CN3)c1
InChIKey: WTIVOXCWVQKFER-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 205.26, ALogP 0.64, HBA 4, HBD 1, PSA 37.39, QED 0.77
Compound (SMILES): NC(=O)c1cncc(N2CC3CC2CN3)c1
InChIKey: IYNBYHMSSSABOB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 218.26, ALogP -0.27, HBA 4, HBD 2, PSA 71.25, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: NNRFRJQMBSBXGO-CIUDSAMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of arachidonic acid-induced platelet aggregation
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 433.42, ALogP -4.79, HBA 8, HBD 10, PSA 270.05, QED 0.07
Compound (SMILES): Clc1ccc(N2CC3CC2CN3)cn1
InChIKey: BQVKPWLMKZFHIT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 209.68, ALogP 1.29, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2CC3CC2CN3)c1
InChIKey: ZGHKBXCWIZHPBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): Fc1ccc(N2CC3CC2CN3)cn1
InChIKey: ONPXTLLWQNBLPG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 193.22, ALogP 0.77, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): N#Cc1cncc(N2CC3CC2CN3)c1
InChIKey: CJRLDFQDWXLGLH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 200.25, ALogP 0.5, HBA 4, HBD 1, PSA 51.95, QED 0.72
Compound (SMILES): Oc1cncc(N2CC3CC2CN3)c1
InChIKey: FQXZEMJVGYXBEY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 191.23, ALogP 0.34, HBA 4, HBD 2, PSA 48.39, QED 0.67
Compound (SMILES): Oc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: ATZCFKPMQXDUNL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 225.68, ALogP 0.99, HBA 4, HBD 2, PSA 48.39, QED 0.7
Compound (SMILES): COc1cncc(N2CC3CC2CN3)c1
InChIKey: WTIVOXCWVQKFER-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 205.26, ALogP 0.64, HBA 4, HBD 1, PSA 37.39, QED 0.77
Compound (SMILES): NC(=O)c1cncc(N2CC3CC2CN3)c1
InChIKey: IYNBYHMSSSABOB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 218.26, ALogP -0.27, HBA 4, HBD 2, PSA 71.25, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: NNRFRJQMBSBXGO-CIUDSAMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphaIIb-beta3 binding
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 433.42, ALogP -4.79, HBA 8, HBD 10, PSA 270.05, QED 0.07
Compound (SMILES): Clc1ccc(N2CC3CC2CN3)cn1
InChIKey: BQVKPWLMKZFHIT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 209.68, ALogP 1.29, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2CC3CC2CN3)c1
InChIKey: ZGHKBXCWIZHPBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): Fc1ccc(N2CC3CC2CN3)cn1
InChIKey: ONPXTLLWQNBLPG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 193.22, ALogP 0.77, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): N#Cc1cncc(N2CC3CC2CN3)c1
InChIKey: CJRLDFQDWXLGLH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 200.25, ALogP 0.5, HBA 4, HBD 1, PSA 51.95, QED 0.72
Compound (SMILES): Oc1cncc(N2CC3CC2CN3)c1
InChIKey: FQXZEMJVGYXBEY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 191.23, ALogP 0.34, HBA 4, HBD 2, PSA 48.39, QED 0.67