lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-UHFFFAOYSA-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 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 = 115.2 nM (pChEMBL 6.940000057220459)
Descriptors: MW 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 = 28680.1 nM (pChEMBL 4.539999961853027)
Descriptors: MW 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChIKey: PIDSZXPFGCURGN-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 251.71, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-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 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Glucocorticoid Receptor Competitor Assay: The potency of binding to gucocorticoid receptor by small molecule compounds was measured with the PolarScreen Glucocorticoid Receptor Competitor Assay Kit, Red (Life Technology, Catalog #A15898) according to the procedure in the kit. In brief, after compounds were diluted and transferred into assay plates, the fluormone GS red and GR full length protein were subsequently added into the assay plates, along with the positive and negative controls. The samples were mixed on a shaker for 1 minute and then the plates were incubated at room temperature for 2-4 hours with minimal light exposure. The plates were read with an Envision and the relative fluorescent signals were calculated. The data were plotted in GraphPad Prism and the EC50 values were calculated with non-linear regression curve fit of the data in GraphPad Prism.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): Nc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=S)c1c(F)cccc1F
InChIKey: HARCNHPDYDKMHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant human CDK1/cyclin B expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate in presence of [gamma33P]ATP by topcount scintillation counting method
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 429.4, ALogP 4.47, HBA 5, HBD 1, PSA 60.39, QED 0.3
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)CCCO)n21
InChIKey: UQFJJELMTYQZLF-JOCHJYFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant against human Lymphocyte function associated antigen1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 573.3, ALogP 4.74, HBA 6, HBD 1, PSA 92.5, QED 0.44
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC(O)CC3)n21
InChIKey: AVUBMOWMBYBZOK-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Dissociation constant against human Lymphocyte function associated antigen1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 614.35, ALogP 4.73, HBA 6, HBD 1, PSA 95.74, QED 0.45
Compound (SMILES): Nc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=S)c1c(F)cccc1F
InChIKey: HARCNHPDYDKMHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin) using pRb (246 to 257 residues) as substrate in presence of [gamma33P]-ATP by topcount scintillation counting method
Measurement: IC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 429.4, ALogP 4.47, HBA 5, HBD 1, PSA 60.39, QED 0.3
Compound (SMILES): Nc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=S)c1c(F)cccc1F
InChIKey: HARCNHPDYDKMHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/Cyclin E (unknown origin) expressed in baculovirus infected Sf9 insect cells using pRb (246 to 257 residues) as substrate in presence of [gamma33P]-ATP by topcount scintillation counting method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 429.4, ALogP 4.47, HBA 5, HBD 1, PSA 60.39, QED 0.3
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
InChIKey: SGEGOXDYSFKCPT-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition against rat hydroxytryptamine 3 receptor
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 441.54, ALogP 4.03, HBA 5, HBD 2, PSA 102.29, QED 0.42
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12
InChIKey: AIGAZQPHXLWMOJ-UHFFFAOYSA-N
Target: EZH2/SUZ12/EED complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15022
Assay: Inhibition of EZH2 histone methyltransferase activity in EZH2/SUZ12/EED protein complex (unknown origin) using histone H3 peptide/S-adenosylmethionine as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 276.29, ALogP 4.1, HBA 3, HBD 0, PSA 47.28, QED 0.58
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: HYXITZLLTYIPOF-UHFFFAOYSA-N
Target: EZH2/SUZ12/EED complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15022
Assay: Inhibition of EZH2 histone methyltransferase activity in EZH2/SUZ12/EED protein complex (unknown origin) using histone H3 peptide/S-adenosylmethionine as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.35, ALogP 4.25, HBA 3, HBD 0, PSA 47.28, QED 0.68
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)CCCO)n21
InChIKey: UQFJJELMTYQZLF-JOCHJYFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant against human Lymphocyte function associated antigen1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 573.3, ALogP 4.74, HBA 6, HBD 1, PSA 92.5, QED 0.44
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC(O)CC3)n21
InChIKey: AVUBMOWMBYBZOK-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant against human Lymphocyte function associated antigen1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 614.35, ALogP 4.73, HBA 6, HBD 1, PSA 95.74, QED 0.45
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12
InChIKey: AIGAZQPHXLWMOJ-UHFFFAOYSA-N
Target: EZH2/SUZ12/EED complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity in EZH2/SUZ12/EED protein complex (unknown origin) using histone H3 peptide/S-adenosylmethionine as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 276.29, ALogP 4.1, HBA 3, HBD 0, PSA 47.28, QED 0.58
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: HYXITZLLTYIPOF-UHFFFAOYSA-N
Target: EZH2/SUZ12/EED complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity in EZH2/SUZ12/EED protein complex (unknown origin) using histone H3 peptide/S-adenosylmethionine as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.35, ALogP 4.25, HBA 3, HBD 0, PSA 47.28, QED 0.68
Compound (SMILES): O=C1NCCN1CCN1CCN(Cc2ccccc2)CC1
InChIKey: UDITWTWTSUFHQU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 288.39, ALogP 0.83, HBA 3, HBD 1, PSA 38.82, QED 0.87
Compound (SMILES): CCCCCCCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1OC
InChIKey: FYBWDBQNUHAFLE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 470.56, ALogP 6.41, HBA 7, HBD 2, PSA 98.36, QED 0.22
Compound (SMILES): CCCCCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1OC
InChIKey: RONIFVXZMICEBG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 442.51, ALogP 5.63, HBA 7, HBD 2, PSA 98.36, QED 0.29
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])C(=S)NC(=O)c1ccccc1
InChIKey: ZKZGWHIIEASVLF-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 387.42, ALogP 2.58, HBA 5, HBD 2, PSA 112.78, QED 0.44
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): Cc1c(CCN2CCOCC2)c2ccccc2n1C(=O)c1cccc2ccccc12
InChIKey: FKFDKPAJXHDYTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Evaluated for binding affinity against recombinant human peripheral cannabinoid receptor 2
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 398.51, ALogP 4.67, HBA 4, HBD 0, PSA 34.47, QED 0.5
Compound (SMILES): O=C(O)c1cc(C(=O)O)c2cc(/C=C/c3ccc(-c4ccccc4)cc3)ccc2n1
InChIKey: MQXOORFWCLUCNF-VOTSOKGWSA-N
Target: Vesicular glutamate transporter 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TSF2
Assay: Estimated inhibitory conc. against Vesicular glutamate transporter (VGLUT), using Cheng-Prushoff equation
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 395.41, ALogP 5.47, HBA 3, HBD 2, PSA 87.49, QED 0.44
Compound (SMILES): CC(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)CSSC1(C)C
InChIKey: JHSZQUIGRBEYOU-JMHANICHSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1030.24
Compound (SMILES): CCCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1OC
InChIKey: UGYAAQGCLTXEKY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 414.45, ALogP 4.85, HBA 7, HBD 2, PSA 98.36, QED 0.38
Compound (SMILES): CCCN1CCCC(c2ccc(C)c(C)c2)C1
InChIKey: WKCUEEXFTZSNLI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity for dopamine D1-like receptor labelled with [3H]SCH-23390 in retina
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 231.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): O=C1Nc2ccc(I)cc2/C1=C/c1cc(Br)c(O)c(Br)c1
InChIKey: LMXYVLFTZRPNRV-KMKOMSMNSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 520.95, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: ACYVYIPIGCJVSC-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 412.23, ALogP 4.41, HBA 4, HBD 2, PSA 112.78, QED 0.54
Compound (SMILES): O=C1CCCC(O)=C1C(=O)C1CC1
InChIKey: BVEHCPIZMCJGPW-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-hydroxyphenylpyruvate dioxygenase from pig liver
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 180.2, ALogP 1.53, HBA 3, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): O=C1CCCC(O)=C1C(=O)C1CCCCC1
InChIKey: WHYAXYZSHRZBGT-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-hydroxyphenylpyruvate dioxygenase from pig liver
Measurement: IC50 = 364500 nM (pChEMBL 3.440000057220459)
Descriptors: MW 222.28, ALogP 2.7, HBA 3, HBD 1, PSA 54.37, QED 0.73