lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 561.4 nM (pChEMBL 6.25)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-UHFFFAOYSA-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 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-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 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-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 (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-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 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-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 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-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 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-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 = 490.8 nM (pChEMBL 6.309999942779541)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-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 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-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 = 1 nM (pChEMBL 9)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-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 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-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 = 35000.2 nM (pChEMBL 4.460000038146973)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-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 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-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 = 359.9 nM (pChEMBL 6.440000057220459)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-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 = 157.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-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 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-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 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-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 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-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 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-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 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-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 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-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 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCOc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: GZGPTTWIZTVHKE-BKRJIHRRSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of polymerization of purified bovine tubulin
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 316.44, ALogP 4.01, HBA 3, HBD 2, PSA 49.69, QED 0.87
Compound (SMILES): CCOc1cc2c(cc1O)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: CBJHVMQFLMDNFG-XRTCRYGSSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of polymerization of purified bovine tubulin
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 330.42, ALogP 3.65, HBA 4, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): C[C@@H](NC[C@H](O)CP(=O)(O)CCCCCNC(=O)c1cc([125I])c(N=[N+]=[N-])cc1O)c1cccc(C(=O)O)c1
InChIKey: IHFUJPDKHJTHGQ-DQPKGEOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Binding affinity to GABA-B receptor (unknown origin)
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 659.42, ALogP 4.52, HBA 7, HBD 6, PSA 204.95, QED 0.04
Compound (SMILES): CC1=NO[C@@H]([C@@H]2CCCN2)C1
InChIKey: SPJFAHGKPNJTEC-JGVFFNPUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 154.21, ALogP 0.9, HBA 3, HBD 1, PSA 33.62, QED 0.61
Compound (SMILES): CC1=NO[C@H]([C@@H]2CCCN2)C1
InChIKey: SPJFAHGKPNJTEC-YUMQZZPRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 154.21, ALogP 0.9, HBA 3, HBD 1, PSA 33.62, QED 0.61
Compound (SMILES): CC1=NO[C@@H]([C@@H]2CCCN2C)C1
InChIKey: UPEAJKMAKIXYFZ-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 168.24, ALogP 1.25, HBA 3, HBD 0, PSA 24.83, QED 0.59
Compound (SMILES): BrC1=NO[C@@H]([C@@H]2CCCN2)C1
InChIKey: BUAOTVHPQXTFOP-NTSWFWBYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 219.08, ALogP 1.24, HBA 3, HBD 1, PSA 33.62, QED 0.72
Compound (SMILES): CN1CCC[C@H]1[C@H]1CC(Br)=NO1
InChIKey: HQIUWJQPBRHHAF-NKWVEPMBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 233.11, ALogP 1.58, HBA 3, HBD 0, PSA 24.83, QED 0.69
Compound (SMILES): COC1=NO[C@@H]([C@@H]2CCCN2)C1
InChIKey: IWHMHIGCZDANJP-NKWVEPMBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 170.21, ALogP 0.49, HBA 4, HBD 1, PSA 42.85, QED 0.62
Compound (SMILES): COC1=NO[C@H]([C@@H]2CCCN2)C1
InChIKey: IWHMHIGCZDANJP-BQBZGAKWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 170.21, ALogP 0.49, HBA 4, HBD 1, PSA 42.85, QED 0.62
Compound (SMILES): COC1=NO[C@@H]([C@@H]2CCCN2C)C1
InChIKey: ZEDLJHYUUZMPBO-JGVFFNPUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 184.24, ALogP 0.83, HBA 4, HBD 0, PSA 34.06, QED 0.61
Compound (SMILES): Cc1cc(-c2cccc(NCCN)c2)c(/C=C2\C(=O)Nc3ccccc32)[nH]1
InChIKey: DQOBKJAAZXYUQV-UYRXBGFRSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay
Measurement: IC50 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 358.45, ALogP 3.85, HBA 3, HBD 4, PSA 82.94, QED 0.52
Compound (SMILES): Cc1cc(-c2ccc(NCCN)cc2)c(/C=C2\C(=O)Nc3ccccc32)[nH]1
InChIKey: NUFYUAGFQGNRFD-UYRXBGFRSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay
Measurement: IC50 = 149.3 nM (pChEMBL 6.829999923706055)
Descriptors: MW 358.45, ALogP 3.85, HBA 3, HBD 4, PSA 82.94, QED 0.52
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1-c1cccc(NCCN)c1
InChIKey: KDEXEJWVRCBCEZ-UYRXBGFRSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay
Measurement: IC50 = 604.5 nM (pChEMBL 6.21999979019165)
Descriptors: MW 372.47, ALogP 4.16, HBA 3, HBD 4, PSA 82.94, QED 0.51
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1-c1ccc(NCCN)cc1
InChIKey: KGTDFHUECJWXBK-UYRXBGFRSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay
Measurement: IC50 = 415.3 nM (pChEMBL 6.380000114440918)
Descriptors: MW 372.47, ALogP 4.16, HBA 3, HBD 4, PSA 82.94, QED 0.51
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: FZKFOUPDFQAVGI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 406.44, ALogP 4.82, HBA 6, HBD 1, PSA 98.59, QED 0.47
Compound (SMILES): CCc1oc(-c2ccccc2)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: GCHRLYTWUNUADL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 420.47, ALogP 5.07, HBA 6, HBD 1, PSA 98.59, QED 0.42
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc3c(c2)Cc2ccc(cc2)OCCCCCC3)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YOUPGGZMEIFDNK-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells using methyl-alpha-D-glucopyranoside by liquid scintillation counting
Measurement: IC50 = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 428.53, ALogP 2.29, HBA 6, HBD 4, PSA 99.38, QED 0.59
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc3c(c2)Cc2ccc(cc2)OCCCCCCC3)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YKHRSVIIDZBCNT-RTJMFUJLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells using methyl-alpha-D-glucopyranoside by liquid scintillation counting
Measurement: IC50 = 99.7 nM (pChEMBL 7)
Descriptors: MW 442.55, ALogP 2.68, HBA 6, HBD 4, PSA 99.38, QED 0.57
Compound (SMILES): CCCCCCCCCCCCOc1cccc2c1C(=O)O[C@]2(CO)COC(=O)C(C(C)(C)C)C(C)(C)C
InChIKey: HUIBVENWUOGSCC-JGCGQSQUSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha after 20 mins by liquid scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 532.76, ALogP 7.6, HBA 6, HBD 1, PSA 82.06, QED 0.17
Compound (SMILES): CCCCCCCCCCCCOc1cccc2c1C(=O)O[C@]2(CO)COC(=O)CCCCCCCCCCC
InChIKey: RLOBHSLRMGKASQ-UUWRZZSWSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha after 20 mins by liquid scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 560.82, ALogP 8.81, HBA 6, HBD 1, PSA 82.06, QED 0.1
Compound (SMILES): CCCCCCCCCCCCO[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OCC#Cc2cccc3c2C(=O)O[C@]3(CO)COC(=O)C(C(C)(C)C)C(C)(C)C)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: MORMTPCBNIXJAR-DLAUHDCRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha after 20 mins by liquid scintillation counting
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 901.1, ALogP 7.08, HBA 15, HBD 1, PSA 196.49, QED 0.05
Compound (SMILES): CCCCCCCCCCCCO[C@@H]1[C@H](OC)[C@@H](OC)[C@H](OCC#Cc2cccc3c2C(=O)O[C@]3(CO)COC(=O)C(C(C)(C)C)C(C)(C)C)[C@@H](OC)[C@@H]1OC
InChIKey: RKLCDWNZMCKCMP-PEOJXKTKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha after 20 mins by liquid scintillation counting
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 789.06, ALogP 7.41, HBA 11, HBD 1, PSA 128.21, QED 0.07
Compound (SMILES): CCCCCCCCCCCCO[C@@H]1[C@H](OCC=C(C)C)[C@@H](OC/C=C/C(C)C)[C@H](OCC#Cc2cccc3c2C(=O)O[C@]3(CO)COC(=O)C(C(C)(C)C)C(C)(C)C)[C@@H](OCC=C(C)C)[C@@H]1OCC=C(C)C
InChIKey: LHOMERRQCQRHBH-XIVHEBHASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha after 20 mins by liquid scintillation counting
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1019.45
Compound (SMILES): CCCCCCCCCCCCO[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCC#Cc2cccc3c2C(=O)O[C@]3(CO)COC(=O)C(C(C)(C)C)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: PFJJAEPJVLYEPG-PKOOSXCOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha after 20 mins by liquid scintillation counting
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1093.45
Compound (SMILES): CCCCCCCCCCCCO[C@H]1[C@@H](OCc2ccc(C(C)C)cc2)[C@H](OCc2ccc(C(C)C)cc2)[C@@H](OCC#Cc2cccc3c2C(=O)O[C@]3(CO)COC(=O)C(C(C)(C)C)C(C)(C)C)[C@H](OCc2ccc(C(C)C)cc2)[C@H]1OCc1ccc(C(C)C)cc1
InChIKey: SNJPDTAJXOWZJF-XHAVFVFDSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha after 20 mins by liquid scintillation counting
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1261.78
Compound (SMILES): CCCCCCCCCCCCO[C@H]1[C@@H](OCc2ccc(F)cc2)[C@H](OCc2ccc(F)cc2)[C@@H](OCC#Cc2cccc3c2C(=O)O[C@]3(CO)COC(=O)C(C(C)(C)C)C(C)(C)C)[C@H](OCc2ccc(F)cc2)[C@H]1OCc1ccc(F)cc1
InChIKey: CIGJKQKEGKLFKF-PKOOSXCOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha after 20 mins by liquid scintillation counting
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1165.41
Compound (SMILES): O=C(Cn1c(-c2ccccc2)nc2ccc(-c3ccccc3CN3CCOCC3)cc2c1=O)NCC1CC1
InChIKey: PDBXGZKXUUZLLD-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 508.62, ALogP 4.09, HBA 6, HBD 1, PSA 76.46, QED 0.39
Compound (SMILES): O=C(Cn1c(-c2ccccc2)nc2ccc(-c3ccccc3CN3CCCCC3)cc2c1=O)NCC1CC1
InChIKey: FNDPVIJZDJUNTN-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 506.65, ALogP 5.24, HBA 5, HBD 1, PSA 67.23, QED 0.35
Compound (SMILES): CCCc1oc(-c2ccccc2)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: ABMHTDHRBBZHKQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 434.49, ALogP 5.46, HBA 6, HBD 1, PSA 98.59, QED 0.37
Compound (SMILES): CCCc1oc(-c2ccccc2Cl)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: RLCKIAGBRRECJJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 468.94, ALogP 6.12, HBA 6, HBD 1, PSA 98.59, QED 0.32
Compound (SMILES): CC(C)c1oc(-c2ccccc2Cl)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: GTRQBPAPDPQVCN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 468.94, ALogP 6.29, HBA 6, HBD 1, PSA 98.59, QED 0.32
Compound (SMILES): CC(C)(Oc1ccc2c(CCc3nc(-c4ccccc4Cl)oc3C(C)(C)C)noc2c1)C(=O)O
InChIKey: IVLJMWRLXBXCHZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.96, ALogP 6.46, HBA 6, HBD 1, PSA 98.59, QED 0.32
Compound (SMILES): CCCCCCc1oc(-c2ccccc2Cl)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: PZNVHYMAMHJHPX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 511.02, ALogP 7.29, HBA 6, HBD 1, PSA 98.59, QED 0.2
Compound (SMILES): CC(C)c1oc(-c2ccccc2O)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: LSIZDTOGZPHTID-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 450.49, ALogP 5.34, HBA 7, HBD 2, PSA 118.82, QED 0.37
Compound (SMILES): CC(C)c1oc(-c2ccccc2C(F)(F)F)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: IDNSLIKPYBSESI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.49, ALogP 6.65, HBA 6, HBD 1, PSA 98.59, QED 0.29
Compound (SMILES): CC(C)c1oc(-c2ccc(C(C)(C)C)cc2)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: MIGZFASXXKNXJR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 490.6, ALogP 6.93, HBA 6, HBD 1, PSA 98.59, QED 0.29
Compound (SMILES): CCCCc1ccc(-c2nc(CCc3noc4cc(OC(C)(C)C(=O)O)ccc34)c(C(C)C)o2)cc1
InChIKey: TYNRGESLBOBNOI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 490.6, ALogP 6.98, HBA 6, HBD 1, PSA 98.59, QED 0.24
Compound (SMILES): CC(C)c1oc(-c2ccc(Cl)cc2Cl)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: MJHLFPYZTLHAHB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 503.38, ALogP 6.94, HBA 6, HBD 1, PSA 98.59, QED 0.28
Compound (SMILES): CC(C)c1oc(-c2c(Cl)cccc2Cl)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: JKHABVUUTCGBBW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.38, ALogP 6.94, HBA 6, HBD 1, PSA 98.59, QED 0.28
Compound (SMILES): CC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: FKARFQGYDAKAKQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 518.56, ALogP 7.12, HBA 6, HBD 1, PSA 85.45, QED 0.27
Compound (SMILES): Cc1cc2c(CCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C(C)C)noc2cc1OC(C)(C)C(=O)O
InChIKey: FJUBGMRHMNICPT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 532.58, ALogP 7.43, HBA 6, HBD 1, PSA 85.45, QED 0.25
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNCC2CC2)n1
InChIKey: YICPRNFRCVOHKV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 287.34, ALogP 2.79, HBA 4, HBD 1, PSA 47.04, QED 0.89
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC2CCC2)n1
InChIKey: OQPJQHPICGWISK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 287.34, ALogP 2.93, HBA 4, HBD 1, PSA 47.04, QED 0.92
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC2CCCC2)n1
InChIKey: NUNBCOKRRSELLT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 301.37, ALogP 3.32, HBA 4, HBD 1, PSA 47.04, QED 0.92
Compound (SMILES): COCCNCc1cncc(-c2ccc(F)cc2OC)n1
InChIKey: HLJWDAFEAVLAAZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 291.33, ALogP 2.03, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNCC(C)C)n1
InChIKey: DKFSNXXQNQYXSZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 289.35, ALogP 3.04, HBA 4, HBD 1, PSA 47.04, QED 0.89
Compound (SMILES): CCNCc1cncc(-c2ccc(F)cc2OC)n1
InChIKey: WPBRGSPFSJGKNQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 261.3, ALogP 2.4, HBA 4, HBD 1, PSA 47.04, QED 0.9
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(O)cc1
InChIKey: PNFORSNOOCBHAA-QPJJXVBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 349.18, ALogP 3.77, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)cc1
InChIKey: JZJREZZAJGJQIN-VMPITWQZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 363.21, ALogP 4.07, HBA 4, HBD 1, PSA 55.76, QED 0.64
Compound (SMILES): COc1cccc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)c1
InChIKey: XFSYJNBLXJRXAB-VOTSOKGWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 363.21, ALogP 4.07, HBA 4, HBD 1, PSA 55.76, QED 0.64
Compound (SMILES): CCCCOc1ccc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)cc1
InChIKey: ZZTBNXDDDGFULL-JXMROGBWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GP-BAN as fluorescent substrate preincubated for 5 mins followed by substrate addition and measured for 20 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.29, ALogP 5.24, HBA 4, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OCC=C(C)C)cc1
InChIKey: UUCFYTDJLDKHCC-RMKNXTFCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 417.3, ALogP 5.4, HBA 4, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: QKKVKPGNGAONDF-FMIVXFBMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 439.31, ALogP 5.64, HBA 4, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): CCOC(=O)COc1ccc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)cc1
InChIKey: GCPXGNBZYZDFDV-RMKNXTFCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 435.27, ALogP 4, HBA 6, HBD 1, PSA 82.06, QED 0.38
Compound (SMILES): CCOC(=O)CCCOc1ccc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)cc1
InChIKey: YZGHFVCJYIWMEB-DHZHZOJOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 463.32, ALogP 4.78, HBA 6, HBD 1, PSA 82.06, QED 0.24
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OCC(=O)O)cc1
InChIKey: AUBQSAVXPFETRD-QPJJXVBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.22, ALogP 3.52, HBA 5, HBD 2, PSA 93.06, QED 0.54
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OCCCC(=O)O)cc1
InChIKey: NYITZFZCGMWKIF-RMKNXTFCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 435.27, ALogP 4.3, HBA 5, HBD 2, PSA 93.06, QED 0.35
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OC(=O)c2ccccc2)cc1
InChIKey: RQXYHTXFRAPVMA-FMIVXFBMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 453.29, ALogP 5.28, HBA 5, HBD 1, PSA 72.83, QED 0.24
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIKey: ASTOROSWGJHLFE-IZZDOVSWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 532.18, ALogP 6.04, HBA 5, HBD 1, PSA 72.83, QED 0.18
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: RYJJWSXTQDXNMS-NTEUORMPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 509.4, ALogP 6.58, HBA 5, HBD 1, PSA 72.83, QED 0.18
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: RRQNPWJAFBJWRN-KPKJPENVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 503.37, ALogP 5.14, HBA 6, HBD 1, PSA 89.9, QED 0.27
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OS(C)(=O)=O)cc1
InChIKey: SSRZYUXWRVQSIT-VMPITWQZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 427.27, ALogP 3.4, HBA 6, HBD 1, PSA 89.9, QED 0.43
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(N)cc1
InChIKey: MICVZGSNWYFJOA-QPJJXVBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 348.2, ALogP 3.64, HBA 4, HBD 2, PSA 72.55, QED 0.5
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1cccc(N)c1
InChIKey: QBNJPHREIZHCJV-AATRIKPKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 348.2, ALogP 3.64, HBA 4, HBD 2, PSA 72.55, QED 0.5
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(N(C)C)cc1
InChIKey: VNDZCPSXPJWAOV-RMKNXTFCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.25, ALogP 4.13, HBA 4, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccccc1N(C)C
InChIKey: VCMIUJZSDMZLCS-CMDGGOBGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 376.25, ALogP 4.13, HBA 4, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1cccc(N(C)C)c1
InChIKey: XYVCOXAHPTURBD-BQYQJAHWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 376.25, ALogP 4.13, HBA 4, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1cc2c(cc1N(C)C)OCO2
InChIKey: MRWOEDLVQIXLCD-SNAWJCMRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 420.26, ALogP 3.85, HBA 6, HBD 1, PSA 68.23, QED 0.59
Compound (SMILES): C=CCN(CC=C)c1ccc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)cc1
InChIKey: NKBMPUPYXBDSAW-DHZHZOJOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 428.33, ALogP 5.24, HBA 4, HBD 1, PSA 49.77, QED 0.34
Compound (SMILES): C=CCN(CC=C)c1ccccc1C(=O)/C=C/c1cc(Br)c(O)cc1OC
InChIKey: JINJHHQNPZPVHF-ZHACJKMWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 428.33, ALogP 5.24, HBA 4, HBD 1, PSA 49.77, QED 0.34
Compound (SMILES): C=CCN(CC=C)c1cccc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)c1
InChIKey: NZNNBWDHRXRTGJ-MDZDMXLPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 428.33, ALogP 5.24, HBA 4, HBD 1, PSA 49.77, QED 0.34
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(N2CCCCC2)cc1
InChIKey: JCBNJBNNERRHFS-JXMROGBWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 416.31, ALogP 5.05, HBA 4, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccccc1N1CCCCC1
InChIKey: HZFZYKFSHCIFLF-MDZDMXLPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 416.31, ALogP 5.05, HBA 4, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1cccc(N2CCCCC2)c1
InChIKey: UKUVVYCALLVBMN-CMDGGOBGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 416.31, ALogP 5.05, HBA 4, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(-n2cccn2)cc1
InChIKey: ASYJQUWVKXKAKM-VMPITWQZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 399.24, ALogP 4.25, HBA 5, HBD 1, PSA 64.35, QED 0.51