lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 18999.8 nM (pChEMBL 4.71999979019165)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 12999.9 nM (pChEMBL 4.889999866485596)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-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 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-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 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-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 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-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 = 9876.4 nM (pChEMBL 5)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-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 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-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 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-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 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-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 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-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 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-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 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-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 = 9526.2 nM (pChEMBL 5.019999980926514)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-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 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-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 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-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 = 4333.9 nM (pChEMBL 5.360000133514404)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-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 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-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 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-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 = 18999.8 nM (pChEMBL 4.71999979019165)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-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 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-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 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-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 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-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 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV nsp14
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Trehalose-binding lipoprotein LpqY (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGU9
Assay: Binding affinity to RED-NHS labelled Mycobacterium tuberculosis LpqY expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant incubated for 10 mins by Microscale thermophoresis analysis
Measurement: Kd = 85400 nM (pChEMBL 4.070000171661377)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): O=C(O)CCCc1nc(CCCc2ccc3c(n2)NCCC3)no1
InChIKey: SCJPABKKXVDIIS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 32466 nM (pChEMBL 4.489999771118164)
Descriptors: MW 330.39, ALogP 2.41, HBA 6, HBD 2, PSA 101.14, QED 0.77
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2ncoc2c1
InChIKey: KZYWKHUJTXLNJM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 447.5, ALogP 3.94, HBA 8, HBD 2, PSA 127.17, QED 0.39
Compound (SMILES): Cc1ncc(C(CC(=O)O)Cc2nc(CCCc3ccc4c(n3)NCCC4)no2)s1
InChIKey: ZEEBGVAVQWCFLT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 427.53, ALogP 3.56, HBA 8, HBD 2, PSA 114.03, QED 0.53
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cc(F)cc4C#N)c3)cnc2n1
InChIKey: QXZGSQAJHBQSSV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 409.37, ALogP 3.97, HBA 6, HBD 1, PSA 87.1, QED 0.55
Compound (SMILES): COc1cc(OC)cc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)c1
InChIKey: UBSZHEXPLSECRR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphaIIb Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 481.62, ALogP 4.89, HBA 7, HBD 2, PSA 93.57, QED 0.4
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCCNc2cc(N3CCSCC3)ccn2)no1)c1ccc2c(c1)OCO2
InChIKey: GTSHXMCHGDUGRQ-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 525.63, ALogP 3.98, HBA 10, HBD 2, PSA 122.84, QED 0.33
Compound (SMILES): COc1ccc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)cn1
InChIKey: MSGZVCWOFQOMDA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of Integrin alphaV Beta6 receptor in HT29 cells by solid-phase receptor binding assay
Measurement: IC50 = 1323 nM (pChEMBL 5.880000114440918)
Descriptors: MW 452.58, ALogP 4.28, HBA 7, HBD 2, PSA 97.23, QED 0.47
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnc2ccccc2c1
InChIKey: OKEKRFLAQTYOCR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 457.53, ALogP 4.35, HBA 7, HBD 2, PSA 114.03, QED 0.38
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCC2
InChIKey: UEIWSFUOMHYAMK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Integrin alphav-beta1 receptor expressed in HEK293 cell line
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 448.52, ALogP 3.73, HBA 7, HBD 2, PSA 110.37, QED 0.51
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCO2
InChIKey: PRTDUHZCDXSBIZ-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 450.5, ALogP 3.53, HBA 8, HBD 2, PSA 119.6, QED 0.5
Compound (SMILES): Cc1ccnc(NCCCCc2noc(C[C@@H](CC(=O)O)c3ccc4c(c3)OCO4)n2)c1
InChIKey: YLEXAKYOIPPMHL-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 438.48, ALogP 3.74, HBA 8, HBD 2, PSA 119.6, QED 0.43
Compound (SMILES): COc1ccnc(NCCCCc2noc(C[C@@H](CC(=O)O)c3ccc4c(c3)OCO4)n2)c1
InChIKey: KIOVJZCZUNJXQB-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 454.48, ALogP 3.44, HBA 9, HBD 2, PSA 128.83, QED 0.39
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCCNc2cc(N3CCOCC3)ccn2)no1)c1ccc2c(c1)OCO2
InChIKey: LWHWQLNSWIQIMG-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 509.56, ALogP 3.27, HBA 10, HBD 2, PSA 132.07, QED 0.35
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1ccc(Cl)cc1
InChIKey: HVRQQWLXXYKJKU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphaIIb Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 456.01, ALogP 5.53, HBA 5, HBD 2, PSA 75.11, QED 0.44
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1ccc2c(c1)OCO2
InChIKey: BCZJAKMDVNIASQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphaIIb Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 465.58, ALogP 4.6, HBA 7, HBD 2, PSA 93.57, QED 0.48
Compound (SMILES): COc1ccc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)cc1F
InChIKey: GJZSXEXGYRGEQC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphaIIb Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 469.58, ALogP 5.02, HBA 6, HBD 2, PSA 84.34, QED 0.43
Compound (SMILES): COc1ccc(C(CC(=O)O)Cc2nc(CCCc3ccc4c(n3)NCCC4)no2)cn1
InChIKey: YEEBBNWKQGDACU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 437.5, ALogP 3.2, HBA 8, HBD 2, PSA 123.26, QED 0.49
Compound (SMILES): CNc1cccc(CCCc2noc(CC(CC(=O)O)c3ccc4c(c3)OCO4)n2)n1
InChIKey: ZYPBXFINEXHXPV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 424.46, ALogP 3.21, HBA 8, HBD 2, PSA 119.6, QED 0.51
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCCNc2ccccn2)no1)c1ccc2c(c1)OCO2
InChIKey: DAFKTUSUEPQPBU-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 424.46, ALogP 3.43, HBA 8, HBD 2, PSA 119.6, QED 0.45
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnc(C2CC2)s1
InChIKey: YTKGKCKBCJZBIX-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 453.57, ALogP 4.13, HBA 8, HBD 2, PSA 114.03, QED 0.47
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnn(-c2ccccc2)c1
InChIKey: AZPMNBDRAVVHOL-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 472.55, ALogP 3.98, HBA 8, HBD 2, PSA 118.96, QED 0.36
Compound (SMILES): CC(C)(CC(=O)O)Cc1nc(CCCc2ccc3c(n2)NCCC3)no1
InChIKey: ZSWVWJIZHBEHGJ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 12607 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.44, ALogP 3.04, HBA 6, HBD 2, PSA 101.14, QED 0.75
Compound (SMILES): Oc1nsc(C2CCNCC2)c1CCC(c1ccccc1)c1ccccc1
InChIKey: OBQABQYFCKQGFL-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 378.54, ALogP 5.08, HBA 4, HBD 2, PSA 45.15, QED 0.63
Compound (SMILES): Cc1cnn2c(-c3cccc(-c4ccccc4C#N)c3)cnc2c1
InChIKey: VFZLFQOBMMOQQX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 310.36, ALogP 4.24, HBA 4, HBD 0, PSA 53.98, QED 0.56
Compound (SMILES): Cc1ccc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)cc1
InChIKey: BWTGSGUCWZRNSU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphaIIb Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 2004 nM (pChEMBL 5.699999809265137)
Descriptors: MW 435.59, ALogP 5.18, HBA 5, HBD 2, PSA 75.11, QED 0.48
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cnc(-c2ccccc2)s1
InChIKey: OLQOZUUGUUUOMF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphaIIb Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 504.68, ALogP 6, HBA 7, HBD 2, PSA 88, QED 0.28
Compound (SMILES): CC(CC(=O)O)Cc1nc(CCCc2ccc3c(n2)NCCC3)no1
InChIKey: BOFNJGKNSVAYQM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 9298 nM (pChEMBL 5.03000020980835)
Descriptors: MW 344.42, ALogP 2.65, HBA 6, HBD 2, PSA 101.14, QED 0.76
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cnc(C2CC2)s1
InChIKey: NYFWULSTXJLATO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of Integrin alphaV Beta6 receptor in HT29 cells by solid-phase receptor binding assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 468.65, ALogP 5.21, HBA 7, HBD 2, PSA 88, QED 0.42
Compound (SMILES): Cc1cnn2c(-c3cccc(-c4ccccc4C#N)c3)cnc2n1
InChIKey: BNQJKHFCSDKTCD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 311.35, ALogP 3.64, HBA 5, HBD 0, PSA 66.87, QED 0.57
Compound (SMILES): N#Cc1cc(F)ccc1-c1cc(-c2cnc3nc(C(F)(F)F)cnn23)ccc1F
InChIKey: BCLNCXBDWXPRAH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 401.3, ALogP 4.63, HBA 5, HBD 0, PSA 66.87, QED 0.46
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2n1
InChIKey: VMDKDKVHHDTDAL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 391.38, ALogP 3.84, HBA 6, HBD 1, PSA 87.1, QED 0.57
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cccnc1
InChIKey: UMSKKXXFLOGWFX-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 407.47, ALogP 3.19, HBA 7, HBD 2, PSA 114.03, QED 0.56
Compound (SMILES): C#CC(CC(=O)O)Cc1nc(CCCc2ccc3c(n2)NCCC3)no1
InChIKey: KZYLTZUXEHTOHA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 1217 nM (pChEMBL 5.920000076293945)
Descriptors: MW 354.41, ALogP 2.26, HBA 6, HBD 2, PSA 101.14, QED 0.7
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccccc1
InChIKey: LAKQAEHCCWPUIS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 406.49, ALogP 3.8, HBA 6, HBD 2, PSA 101.14, QED 0.56
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cccc(F)c1
InChIKey: MXSJSHDIEDILST-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 424.48, ALogP 3.94, HBA 6, HBD 2, PSA 101.14, QED 0.54
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1ccc(F)c(F)c1
InChIKey: QCZXVUVLNOHNFI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphaIIb Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 457.55, ALogP 5.15, HBA 5, HBD 2, PSA 75.11, QED 0.46
Compound (SMILES): CC(CC(=O)O)(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccccc1
InChIKey: FFRGJAHDODNWQF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 35774 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.51, ALogP 3.97, HBA 6, HBD 2, PSA 101.14, QED 0.54
Compound (SMILES): CC(CC(=O)O)(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cccnc1
InChIKey: QYRCHDXNDRSUDT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 421.5, ALogP 3.37, HBA 7, HBD 2, PSA 114.03, QED 0.54
Compound (SMILES): COCc1ncc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)s1
InChIKey: YKGDXSKYOQQGRW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 472.64, ALogP 4.48, HBA 8, HBD 2, PSA 97.23, QED 0.42
Compound (SMILES): O=C(O)CC1(Cc2nc(CCCc3ccc4c(n3)NCCC4)no2)CCCC1
InChIKey: OBHBFDCVMSMICC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 384.48, ALogP 3.58, HBA 6, HBD 2, PSA 101.14, QED 0.72
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cccc(F)c1
InChIKey: UVNKAYDKTALKMK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 439.56, ALogP 5.01, HBA 5, HBD 2, PSA 75.11, QED 0.49
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1
InChIKey: PCZLQMGFNUNVOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 391.38, ALogP 3.84, HBA 6, HBD 1, PSA 87.1, QED 0.57
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cnc(-c2ccc(Cl)cc2)s1
InChIKey: JMPYJQPICLIXCK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphaIIb Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 539.13, ALogP 6.65, HBA 7, HBD 2, PSA 88, QED 0.23
Compound (SMILES): Cc1nc2cc(C(CC(=O)O)Cc3csc(CCCc4ccc5c(n4)NCCC5)n3)ccc2s1
InChIKey: ZNERAUDQUULBOO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphaIIb Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 95.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 492.67, ALogP 5.79, HBA 7, HBD 2, PSA 88, QED 0.31
Compound (SMILES): Oc1noc(C2CCNCC2)c1CCC(c1ccccc1)c1ccccc1
InChIKey: FJADGXRCKLHLAK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.47, ALogP 4.61, HBA 4, HBD 2, PSA 58.29, QED 0.67
Compound (SMILES): Cc1c(O)nsc1C1CCNCC1
InChIKey: TVYLWJFICSYNFD-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 198.29, ALogP 1.62, HBA 4, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): CCCc1c(O)nsc1C1CCNCC1
InChIKey: INIXNNKFVDXPBJ-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 226.34, ALogP 2.27, HBA 4, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): Oc1nsc(C2CCNCC2)c1Cc1ccccc1
InChIKey: VUKNNEXTWWCNCW-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 274.39, ALogP 2.91, HBA 4, HBD 2, PSA 45.15, QED 0.9
Compound (SMILES): Oc1nsc(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: IRDWCVIRNKWGSM-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 324.45, ALogP 4.06, HBA 4, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Oc1nsc(C2CCNCC2)c1Cc1ccc2ccccc2c1Br
InChIKey: HSKAYWQXMCMXAQ-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 403.35, ALogP 4.82, HBA 4, HBD 2, PSA 45.15, QED 0.66
Compound (SMILES): Oc1nsc(C2CCNCC2)c1CC(c1ccccc1)c1ccccc1
InChIKey: KVMKDFFHDINSSZ-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 364.51, ALogP 4.69, HBA 4, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): O=C(NC[C@@H]1CCN2CCC[C@@H]12)c1cc(Cl)cn2ccnc12
InChIKey: SKYGATVDBNOBSE-FZMZJTMJSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]GR65630 from 5HT3 receptor in brain cortex from Wistar rat
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 318.81, ALogP 2.2, HBA 4, HBD 1, PSA 49.64, QED 0.94
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2ncoc2c1
InChIKey: KZYWKHUJTXLNJM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Integrin alphav-beta1 receptor expressed in HEK293 cell line
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 447.5, ALogP 3.94, HBA 8, HBD 2, PSA 127.17, QED 0.39
Compound (SMILES): COc1cc(OC)cc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)c1
InChIKey: UBSZHEXPLSECRR-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of Integrin alphaV Beta6 receptor in HT29 cells by solid-phase receptor binding assay
Measurement: IC50 = 1743 nM (pChEMBL 5.760000228881836)
Descriptors: MW 481.62, ALogP 4.89, HBA 7, HBD 2, PSA 93.57, QED 0.4
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCCNc2cc(N3CCSCC3)ccn2)no1)c1ccc2c(c1)OCO2
InChIKey: GTSHXMCHGDUGRQ-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 525.63, ALogP 3.98, HBA 10, HBD 2, PSA 122.84, QED 0.33
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCC2
InChIKey: UEIWSFUOMHYAMK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 448.52, ALogP 3.73, HBA 7, HBD 2, PSA 110.37, QED 0.51
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCO2
InChIKey: PRTDUHZCDXSBIZ-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Integrin alphav-beta1 receptor expressed in HEK293 cell line
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 450.5, ALogP 3.53, HBA 8, HBD 2, PSA 119.6, QED 0.5
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCCNc2cc(N3CCOCC3)ccn2)no1)c1ccc2c(c1)OCO2
InChIKey: LWHWQLNSWIQIMG-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 509.56, ALogP 3.27, HBA 10, HBD 2, PSA 132.07, QED 0.35
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1ccc(Cl)cc1
InChIKey: HVRQQWLXXYKJKU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of Integrin alphaV Beta6 receptor in HT29 cells by solid-phase receptor binding assay
Measurement: IC50 = 2444 nM (pChEMBL 5.610000133514404)
Descriptors: MW 456.01, ALogP 5.53, HBA 5, HBD 2, PSA 75.11, QED 0.44
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1ccc2c(c1)OCO2
InChIKey: BCZJAKMDVNIASQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of Integrin alphaV Beta6 receptor in HT29 cells by solid-phase receptor binding assay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 465.58, ALogP 4.6, HBA 7, HBD 2, PSA 93.57, QED 0.48
Compound (SMILES): COc1ccc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)cc1F
InChIKey: GJZSXEXGYRGEQC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of Integrin alphaV Beta6 receptor in HT29 cells by solid-phase receptor binding assay
Measurement: IC50 = 3263 nM (pChEMBL 5.489999771118164)
Descriptors: MW 469.58, ALogP 5.02, HBA 6, HBD 2, PSA 84.34, QED 0.43
Compound (SMILES): CNc1cccc(CCCc2noc(CC(CC(=O)O)c3ccc4c(c3)OCO4)n2)n1
InChIKey: ZYPBXFINEXHXPV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 424.46, ALogP 3.21, HBA 8, HBD 2, PSA 119.6, QED 0.51
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnc(C2CC2)s1
InChIKey: YTKGKCKBCJZBIX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 453.57, ALogP 4.13, HBA 8, HBD 2, PSA 114.03, QED 0.47
Compound (SMILES): Oc1nsc(C2CCNCC2)c1CCC(c1ccccc1)c1ccccc1
InChIKey: OBQABQYFCKQGFL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 378.54, ALogP 5.08, HBA 4, HBD 2, PSA 45.15, QED 0.63
Compound (SMILES): Cc1ccc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)cc1
InChIKey: BWTGSGUCWZRNSU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of Integrin alphaV Beta6 receptor in HT29 cells by solid-phase receptor binding assay
Measurement: IC50 = 5057 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.59, ALogP 5.18, HBA 5, HBD 2, PSA 75.11, QED 0.48
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cnc(-c2ccccc2)s1
InChIKey: OLQOZUUGUUUOMF-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of Integrin alphaV Beta6 receptor in HT29 cells by solid-phase receptor binding assay
Measurement: IC50 = 2671 nM (pChEMBL 5.570000171661377)
Descriptors: MW 504.68, ALogP 6, HBA 7, HBD 2, PSA 88, QED 0.28
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cccnc1
InChIKey: UMSKKXXFLOGWFX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 407.47, ALogP 3.19, HBA 7, HBD 2, PSA 114.03, QED 0.56
Compound (SMILES): C#CC(CC(=O)O)Cc1nc(CCCc2ccc3c(n2)NCCC3)no1
InChIKey: KZYLTZUXEHTOHA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 354.41, ALogP 2.26, HBA 6, HBD 2, PSA 101.14, QED 0.7
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cccc(F)c1
InChIKey: MXSJSHDIEDILST-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 424.48, ALogP 3.94, HBA 6, HBD 2, PSA 101.14, QED 0.54
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1ccc(F)c(F)c1
InChIKey: QCZXVUVLNOHNFI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of Integrin alphaV Beta6 receptor in HT29 cells by solid-phase receptor binding assay
Measurement: IC50 = 2119 nM (pChEMBL 5.670000076293945)
Descriptors: MW 457.55, ALogP 5.15, HBA 5, HBD 2, PSA 75.11, QED 0.46
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cccc(F)c1
InChIKey: UVNKAYDKTALKMK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphaIIb Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 439.56, ALogP 5.01, HBA 5, HBD 2, PSA 75.11, QED 0.49
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1
InChIKey: PCZLQMGFNUNVOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABAA alpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.38, ALogP 3.84, HBA 6, HBD 1, PSA 87.1, QED 0.57
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cnc(-c2ccc(Cl)cc2)s1
InChIKey: JMPYJQPICLIXCK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of Integrin alphaV Beta6 receptor in HT29 cells by solid-phase receptor binding assay
Measurement: IC50 = 4301 nM (pChEMBL 5.369999885559082)
Descriptors: MW 539.13, ALogP 6.65, HBA 7, HBD 2, PSA 88, QED 0.23
Compound (SMILES): Cc1nc2cc(C(CC(=O)O)Cc3csc(CCCc4ccc5c(n4)NCCC5)n3)ccc2s1
InChIKey: ZNERAUDQUULBOO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of Integrin alphaV Beta6 receptor in HT29 cells by solid-phase receptor binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.67, ALogP 5.79, HBA 7, HBD 2, PSA 88, QED 0.31