lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IFN+- induced pSTAT3 (lymphocytes), TYK2/JAK1 signaling)) EUB0001542aTs TYK2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): CN1CCC(F)(Cn2cnc(-c3ccc(F)cn3)c2-c2ccnc3[nH]ccc23)CC1
InChIKey: SWOIFXHMBKFCRM-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1 alpha (unknown origin)
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 408.46, ALogP 4.06, HBA 5, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-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 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-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 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IFNxcexb3 induced pSTAT1 (CD14+ cells), JAK1/JAK2 signaling)) EUB0001542aTs TYK2
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): CN1CCC(F)(Cn2cnc(-c3ccc(F)cn3)c2-c2ccnc3[nH]ccc23)CC1
InChIKey: SWOIFXHMBKFCRM-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N752
Assay: Inhibition of CK1 alpha-1L (unknown origin)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 408.46, ALogP 4.06, HBA 5, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IL-6 induced pSTAT1 (CD3+ cells), JAK1/JAK2 signaling)) EUB0001542aTs TYK2
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): CN1CCC(F)(Cn2cnc(-c3ccc(F)cn3)c2-c2ccnc3[nH]ccc23)CC1
InChIKey: SWOIFXHMBKFCRM-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1 delta (unknown origin)
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 408.46, ALogP 4.06, HBA 5, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-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 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IL-6 induced pSTAT3 (CD3+ cells), JAK1/JAK2 signaling)) EUB0001542aTs TYK2
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): CN1CCC(F)(Cn2cnc(-c3ccc(F)cn3)c2-c2ccnc3[nH]ccc23)CC1
InChIKey: SWOIFXHMBKFCRM-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1 epsilon (unknown origin)
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 408.46, ALogP 4.06, HBA 5, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-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 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IL-10 induced pSTAT3 (lymphocytes), TYK2/JAK2 signaling)) EUB0001542aTs TYK2
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-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 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IL-12 induced pSTAT4 (lymphocytes), JAK2/TYK2 signaling)) EUB0001542aTs TYK2
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IL-15 induced pSTAT5 (lymphocytes), JAK1/JAK3 signaling)) EUB0001542aTs TYK2
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IL-21 induced pSTAT3 (lymphocytes), JAK1/JAK3 signaling)) EUB0001542aTs TYK2
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IL-23 induced pSTAT3 (lymphocytes), JAK2/TYK2 signaling)) EUB0001542aTs TYK2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IL-27 induced pSTAT3 (lymphocytes), JAK1/JAK2 signaling)) EUB0001542aTs TYK2
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-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 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (EPO induced pSTAT5 (spiked CD34+ progenitor cells), JAK2/JAK2 signaling)) EUB0001542aTs TYK2
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Affinity Biochemical interaction: (Microfluidic assay (phosphorylation of synthetic peptide by recombinant human JAK1, at 1 mM ATP, Caliper Life Science)) EUB0001542aTs JAK1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Affinity Biochemical interaction: (Microfluidic assay (phosphorylation of synthetic peptide by recombinant human TYK2, at 1 mM ATP, Caliper Life Science)) EUB0001542aTs TYK2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Affinity Biochemical interaction: (Microfluidic assay (phosphorylation of synthetic peptide by recombinant human JAK2, at 1 mM ATP, Caliper Life Science)) EUB0001542aTs PRMT7
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Selectivity interaction (CEREP Wide Ligand Profile screen (panel of receptors, ion channels, and transporters)) EUB0001542aTs KDR
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Selectivity interaction (NovaScreen assay) EUB0001542aTs KDR
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-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 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-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 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-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 = 199.7 nM (pChEMBL 6.699999809265137)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-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 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-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 (NIBR assay) measured by Hamamatsu Functional Drug Screening System
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-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 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-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 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-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 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-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 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-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 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-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 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-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 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-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 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-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 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-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 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-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 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-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 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-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 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-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 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-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 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-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 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)c2ccc3cc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)ccc3c2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: HPAZLMZVJWHLJQ-HLYHACLTSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 959.16, ALogP 6.91, HBA 6, HBD 4, PSA 157.02, QED 0.09
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cn4nc(CN5CCN(c6ccccc6)CC5)n(Cc5ccccc5)c4=O)CC3)c(F)cc2c1=O
InChIKey: UOFAYEAZDTZGPQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 692.8, ALogP 3.68, HBA 11, HBD 1, PSA 112.08, QED 0.23
Compound (SMILES): O=C1NCCCCS(=O)(=O)c2cccc(n2)Nc2cc([nH]n2)[C@H]2CC[C@H](C2)O1
InChIKey: KAEYUWMPCJZOLM-QWHCGFSZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 405.48, ALogP 2.48, HBA 7, HBD 3, PSA 126.07, QED 0.61
Compound (SMILES): CC(=O)N1CCN2c3cc4c(N[C@H](C)c5cccc(C(F)F)c5F)nc(C)nc4cc3OC[C@H]2C1
InChIKey: RSEWFMXCMHFDMS-CZUORRHYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human recombinant SOS1 (residue 564-1049)/KRAS G12C mutant protein-protein interaction at incubated for 25 degC for 60 mins by homogeneous time-resolved fluorescence (HTRF) method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 485.51, ALogP 4.62, HBA 6, HBD 1, PSA 70.59, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3nc(O)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: HFKNPWLMGOWKIR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 408.48, ALogP 0.84, HBA 9, HBD 2, PSA 130.31, QED 0.76
Compound (SMILES): COc1cccc(-c2cccc(NC(=O)c3nc4c(n3C)CCN(CCO)C4)c2C#N)c1F
InChIKey: LDKFPSOZPITNMS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 449.49, ALogP 2.71, HBA 7, HBD 2, PSA 103.41, QED 0.6
Compound (SMILES): Cc1cc(F)ncc1N(C)C(=O)c1ccc([C@@H]2C[C@H]2NCC2CC2)cc1
InChIKey: VUPIIHSYRDZCSU-ZWKOTPCHSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1/CoREST using ART(mK)QTARKSTGGKAPRKQLAGGK-biotin as substrate incubated for 15 mins
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 353.44, ALogP 3.66, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): CCc1nnsc1C(=O)Nc1nnc(SCc2ccc(F)cc2)s1
InChIKey: LKNRZDFYJMFQIM-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 381.48, ALogP 3.64, HBA 8, HBD 1, PSA 80.66, QED 0.52
Compound (SMILES): CCc1nnsc1C(=O)Nc1nnc(SCc2cccc(C)c2)s1
InChIKey: PVGFMVBGARLWEV-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 377.52, ALogP 3.81, HBA 8, HBD 1, PSA 80.66, QED 0.52
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc3ccccc3c2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: PCJFFLKPDFFAEY-GDCSGTLQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 594.73, ALogP 5.48, HBA 6, HBD 2, PSA 66.07, QED 0.3
Compound (SMILES): O=C(NCCc1ccc(F)cc1)[C@@H]1CN(C(=O)[C@@H]2CCC[C@H](C(=O)N3C[C@@H](C(=O)NCCc4ccc(F)cc4)[C@H](C(=O)NCCc4ccc(F)cc4)C3)C2)C[C@H]1C(=O)NCCc1ccc(F)cc1
InChIKey: HOZYNGGOESDYOH-WFSLEWQFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 939.06, ALogP 4.93, HBA 6, HBD 4, PSA 157.02, QED 0.1
Compound (SMILES): O=c1[nH]cc(-c2cccc(F)c2F)c2nccn12
InChIKey: LITCCKOATSOMGJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculovirus infected Sf9 cells using histone H1 as substrate in presence of gamma32P-ATP by scintillation counter analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 247.2, ALogP 1.97, HBA 3, HBD 1, PSA 50.16, QED 0.71
Compound (SMILES): Cc1ccc(C(C)(C)CC#N)c(Cl)c1
InChIKey: WOAXMDCQROJZGH-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Modulation of rat alpha6beta3gamma2 GABA A receptor expressed in Xenopus oocytes assessed as reduction in desensitization at -80 mV holding potential by two-electrode voltage-clamp assay
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 207.7, ALogP 3.84, HBA 1, HBD 0, PSA 23.79, QED 0.72
Compound (SMILES): O=C(NCc1ccncc1)c1cc(Nc2cccc(OC[C@@H]3CCCN3)n2)ncn1
InChIKey: XSURQNSXZKDJIV-INIZCTEOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.46, ALogP 2.07, HBA 8, HBD 3, PSA 113.95, QED 0.52
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2c(Cl)cc(CNCCO)cn2n1
InChIKey: OXAGCXMTQTZVJR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 392.89, ALogP 4.11, HBA 5, HBD 2, PSA 62.45, QED 0.48
Compound (SMILES): CCn1c(CNC(=O)c2nc(Cl)cnc2N)[n+](CC)c2ccc(C(=O)N(C)CCN(C)C)cc21.[Cl-]
InChIKey: PJKRNPPUSQSCHN-UHFFFAOYSA-N
Target: Amiloride-sensitive sodium channel, ENaC (PROTEIN COMPLEX), Homo sapiens
UniProt: P51168
Assay: Inhibition of Na+ current by Ussing Chamber
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 488.02, ALogP 1.56, HBA 7, HBD 2, PSA 113.26, QED 0.44
Compound (SMILES): CCn1c(CNC(=O)c2ncc(C)nc2N)[n+](CC)c2ccc(C(=O)N(C)CN(C)C)cc21.[Cl-]
InChIKey: PVUMILBJWCTUNT-UHFFFAOYSA-N
Target: Amiloride-sensitive sodium channel, ENaC (PROTEIN COMPLEX), Homo sapiens
UniProt: P51168
Assay: Inhibition of Na+ current by Ussing Chamber
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.57, ALogP 1.17, HBA 7, HBD 2, PSA 113.26, QED 0.39
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc3ccccc3c2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: PCJFFLKPDFFAEY-GDCSGTLQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 594.73, ALogP 5.48, HBA 6, HBD 2, PSA 66.07, QED 0.3
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: OBERVORNENYOLE-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3/full length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using synthetic RNA 5'P-UACACUCGAUCUGGACUAAAGCUGCUC-3' and SAM as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by RapidFire mass spectrometry
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 444.54, ALogP 2.94, HBA 7, HBD 2, PSA 92.8, QED 0.46
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: OBERVORNENYOLE-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Binding affinity to full-length His-tagged METTL3/full length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system assessed as dissociation constant using SAM as substrate by SPR assay
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 444.54, ALogP 2.94, HBA 7, HBD 2, PSA 92.8, QED 0.46
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21
InChIKey: OFIFLUFVENTCNZ-QHCPKHFHSA-N
Target: AMPK alpha1/alpha2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKalpha1/2 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 469.59, ALogP 4.83, HBA 6, HBD 2, PSA 81.59, QED 0.56
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3nc(O)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: HFKNPWLMGOWKIR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 408.48, ALogP 0.84, HBA 9, HBD 2, PSA 130.31, QED 0.76
Compound (SMILES): O=c1[nH]cc(-c2cccc(F)c2F)c2nccn12
InChIKey: LITCCKOATSOMGJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculovirus infected Sf9 cells using histone H1 as substrate in presence of gamma32P-ATP by scintillation counter analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 247.2, ALogP 1.97, HBA 3, HBD 1, PSA 50.16, QED 0.71
Compound (SMILES): Cc1ccc(C(C)(C)CC#N)c(Cl)c1
InChIKey: WOAXMDCQROJZGH-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Modulation of rat alpha6beta3gamma2 GABA A receptor expressed in Xenopus oocytes assessed as reduction in desensitization at -80 mV holding potential by two-electrode voltage-clamp assay
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 207.7, ALogP 3.84, HBA 1, HBD 0, PSA 23.79, QED 0.72
Compound (SMILES): CCn1c(CNC(=O)c2nc(Cl)cnc2N)[n+](CC)c2ccc(C(=O)N(C)CCN(C)C)cc21.[Cl-]
InChIKey: PJKRNPPUSQSCHN-UHFFFAOYSA-N
Target: Amiloride-sensitive sodium channel, ENaC (PROTEIN COMPLEX), Homo sapiens
UniProt: P37088
Assay: Inhibition of Na+ current by Ussing Chamber
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 488.02, ALogP 1.56, HBA 7, HBD 2, PSA 113.26, QED 0.44
Compound (SMILES): CCn1c(CNC(=O)c2ncc(C)nc2N)[n+](CC)c2ccc(C(=O)N(C)CN(C)C)cc21.[Cl-]
InChIKey: PVUMILBJWCTUNT-UHFFFAOYSA-N
Target: Amiloride-sensitive sodium channel, ENaC (PROTEIN COMPLEX), Homo sapiens
UniProt: P37088
Assay: Inhibition of Na+ current by Ussing Chamber
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.57, ALogP 1.17, HBA 7, HBD 2, PSA 113.26, QED 0.39
Compound (SMILES): C[C@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(C(=O)OC(C)(C)C)C1
InChIKey: NPPKJBXRRXELRK-QWRGUYRKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Binding affinity to human Cathepsin B assessed as inhibition constant
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 1.8, HBA 4, HBD 1, PSA 82.43, QED 0.84
Compound (SMILES): O=C(NCCOc1cccnc1)Nc1cc2cc(-c3cncc(OC(F)F)c3)ccn2n1
InChIKey: LJIZLMDWRRLKJV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 2654 nM (pChEMBL 5.579999923706055)
Descriptors: MW 440.41, ALogP 3.59, HBA 7, HBD 2, PSA 102.67, QED 0.41
Compound (SMILES): COC(c1ccc(F)cc1C(F)(F)F)c1cnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIKey: PPUJRRGGZRPLKZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 457.82, ALogP 3.53, HBA 6, HBD 1, PSA 76.04, QED 0.61
Compound (SMILES): O=C1Nc2ccc(-c3nnn[nH]3)cc2[C@]12CC[C@H](Oc1ncc(Cl)cc1Cl)CC2
InChIKey: VEANAKYGYHYPQX-HHCCDPJTSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 431.28, ALogP 3.78, HBA 6, HBD 2, PSA 105.68, QED 0.65
Compound (SMILES): Cc1ccc(OCC(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)cc1
InChIKey: MYDWGRHKPMHCAV-QHCPKHFHSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity at GPR34 (unknown origin) by Glosensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.48, ALogP 3.76, HBA 4, HBD 2, PSA 84.86, QED 0.52
Compound (SMILES): COc1cc(C2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: FJMLHLTVDMXQCW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Kinase Inhibitory Activity Assay: The inhibitory activity on a C797S-containing epidermal growth factor receptor (EGFR) kinase and an MET kinase was measured for compound 1 obtained in the above Example, and the results are shown in Table 1 below. The kinase inhibitory activity was measured by the following method:1. Each kinase was incubated with 8 mM MOPS (pH 7.0), 0.2 mM EDTA, 250 μM KKKGQEEEYVFIE (SEQ ID NO: 1), 1 mM sodium orthovanadate, 5 mM sodium-6-glycerophosphate, 10 mM magnesium acetate, and [η-33P]-ATP.2. The compound to be evaluated (DMSO solution) and Mg/ATP were added to proceed the reaction.3. After about 40 minutes at room temperature, the reaction was stopped by the addition of 10 μL of 0.5% phosphoric acid.4. 10 μL of 0.5% reaction solution was spotted onto a P30 filtermat.5. Washed 4 times for about 4 minutes in 0.425% phosphoric acid. Washed once in methanol, and then dried and analyzed by scintillation counting to measure IC50 value.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 503.03, ALogP 4.46, HBA 8, HBD 4, PSA 117.27, QED 0.36
Compound (SMILES): O=C(NCCOc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIKey: HWZIJELOOAWFCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.32, ALogP 1.38, HBA 7, HBD 1, PSA 121.51, QED 0.32