lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-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 257.22, ALogP -1.45, HBA 6, HBD 2, PSA 99.05, QED 0.41
Compound (SMILES): CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChIKey: LSNWBKACGXCGAJ-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 447.47, ALogP 2.56, HBA 8, HBD 1, PSA 124.13, QED 0.53
Compound (SMILES): COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
InChIKey: YSIITVVESCNIPR-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 294.35, ALogP 1.19, HBA 5, HBD 2, PSA 68.82, QED 0.85
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-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 257.22, ALogP -1.45, HBA 6, HBD 2, PSA 99.05, QED 0.41
Compound (SMILES): CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChIKey: LSNWBKACGXCGAJ-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 447.47, ALogP 2.56, HBA 8, HBD 1, PSA 124.13, QED 0.53
Compound (SMILES): COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
InChIKey: YSIITVVESCNIPR-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 294.35, ALogP 1.19, HBA 5, HBD 2, PSA 68.82, QED 0.85
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-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 257.22, ALogP -1.45, HBA 6, HBD 2, PSA 99.05, QED 0.41
Compound (SMILES): CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChIKey: LSNWBKACGXCGAJ-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 447.47, ALogP 2.56, HBA 8, HBD 1, PSA 124.13, QED 0.53
Compound (SMILES): COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
InChIKey: YSIITVVESCNIPR-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 294.35, ALogP 1.19, HBA 5, HBD 2, PSA 68.82, QED 0.85
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-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 257.22, ALogP -1.45, HBA 6, HBD 2, PSA 99.05, QED 0.41
Compound (SMILES): CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChIKey: LSNWBKACGXCGAJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.47, ALogP 2.56, HBA 8, HBD 1, PSA 124.13, QED 0.53
Compound (SMILES): COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
InChIKey: YSIITVVESCNIPR-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 294.35, ALogP 1.19, HBA 5, HBD 2, PSA 68.82, QED 0.85
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-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 257.22, ALogP -1.45, HBA 6, HBD 2, PSA 99.05, QED 0.41
Compound (SMILES): CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChIKey: LSNWBKACGXCGAJ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.47, ALogP 2.56, HBA 8, HBD 1, PSA 124.13, QED 0.53
Compound (SMILES): COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
InChIKey: YSIITVVESCNIPR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.35, ALogP 1.19, HBA 5, HBD 2, PSA 68.82, QED 0.85
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 257.22, ALogP -1.45, HBA 6, HBD 2, PSA 99.05, QED 0.41
Compound (SMILES): CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChIKey: LSNWBKACGXCGAJ-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 447.47, ALogP 2.56, HBA 8, HBD 1, PSA 124.13, QED 0.53
Compound (SMILES): COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
InChIKey: YSIITVVESCNIPR-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.35, ALogP 1.19, HBA 5, HBD 2, PSA 68.82, QED 0.85
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-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 257.22, ALogP -1.45, HBA 6, HBD 2, PSA 99.05, QED 0.41
Compound (SMILES): CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChIKey: LSNWBKACGXCGAJ-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 447.47, ALogP 2.56, HBA 8, HBD 1, PSA 124.13, QED 0.53
Compound (SMILES): COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
InChIKey: YSIITVVESCNIPR-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 294.35, ALogP 1.19, HBA 5, HBD 2, PSA 68.82, QED 0.85
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 257.22, ALogP -1.45, HBA 6, HBD 2, PSA 99.05, QED 0.41
Compound (SMILES): CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChIKey: LSNWBKACGXCGAJ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.47, ALogP 2.56, HBA 8, HBD 1, PSA 124.13, QED 0.53
Compound (SMILES): COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
InChIKey: YSIITVVESCNIPR-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 294.35, ALogP 1.19, HBA 5, HBD 2, PSA 68.82, QED 0.85
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-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 257.22, ALogP -1.45, HBA 6, HBD 2, PSA 99.05, QED 0.41
Compound (SMILES): CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChIKey: LSNWBKACGXCGAJ-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 447.47, ALogP 2.56, HBA 8, HBD 1, PSA 124.13, QED 0.53
Compound (SMILES): COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
InChIKey: YSIITVVESCNIPR-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.35, ALogP 1.19, HBA 5, HBD 2, PSA 68.82, QED 0.85
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-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 257.22, ALogP -1.45, HBA 6, HBD 2, PSA 99.05, QED 0.41
Compound (SMILES): CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChIKey: LSNWBKACGXCGAJ-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 447.47, ALogP 2.56, HBA 8, HBD 1, PSA 124.13, QED 0.53
Compound (SMILES): COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
InChIKey: YSIITVVESCNIPR-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 294.35, ALogP 1.19, HBA 5, HBD 2, PSA 68.82, QED 0.85
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-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 257.22, ALogP -1.45, HBA 6, HBD 2, PSA 99.05, QED 0.41
Compound (SMILES): CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChIKey: LSNWBKACGXCGAJ-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 447.47, ALogP 2.56, HBA 8, HBD 1, PSA 124.13, QED 0.53
Compound (SMILES): COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
InChIKey: YSIITVVESCNIPR-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 294.35, ALogP 1.19, HBA 5, HBD 2, PSA 68.82, QED 0.85
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-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 257.22, ALogP -1.45, HBA 6, HBD 2, PSA 99.05, QED 0.41
Compound (SMILES): CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChIKey: LSNWBKACGXCGAJ-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 447.47, ALogP 2.56, HBA 8, HBD 1, PSA 124.13, QED 0.53
Compound (SMILES): COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
InChIKey: YSIITVVESCNIPR-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 294.35, ALogP 1.19, HBA 5, HBD 2, PSA 68.82, QED 0.85
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-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 257.22, ALogP -1.45, HBA 6, HBD 2, PSA 99.05, QED 0.41
Compound (SMILES): CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChIKey: LSNWBKACGXCGAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.47, ALogP 2.56, HBA 8, HBD 1, PSA 124.13, QED 0.53
Compound (SMILES): COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
InChIKey: YSIITVVESCNIPR-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 294.35, ALogP 1.19, HBA 5, HBD 2, PSA 68.82, QED 0.85
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-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 257.22, ALogP -1.45, HBA 6, HBD 2, PSA 99.05, QED 0.41
Compound (SMILES): CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChIKey: LSNWBKACGXCGAJ-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 447.47, ALogP 2.56, HBA 8, HBD 1, PSA 124.13, QED 0.53
Compound (SMILES): COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
InChIKey: YSIITVVESCNIPR-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 294.35, ALogP 1.19, HBA 5, HBD 2, PSA 68.82, QED 0.85
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-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 257.22, ALogP -1.45, HBA 6, HBD 2, PSA 99.05, QED 0.41
Compound (SMILES): CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChIKey: LSNWBKACGXCGAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.47, ALogP 2.56, HBA 8, HBD 1, PSA 124.13, QED 0.53
Compound (SMILES): COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
InChIKey: YSIITVVESCNIPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.35, ALogP 1.19, HBA 5, HBD 2, PSA 68.82, QED 0.85
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-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 257.22, ALogP -1.45, HBA 6, HBD 2, PSA 99.05, QED 0.41
Compound (SMILES): CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChIKey: LSNWBKACGXCGAJ-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 447.47, ALogP 2.56, HBA 8, HBD 1, PSA 124.13, QED 0.53
Compound (SMILES): COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
InChIKey: YSIITVVESCNIPR-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 294.35, ALogP 1.19, HBA 5, HBD 2, PSA 68.82, QED 0.85
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-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 257.22, ALogP -1.45, HBA 6, HBD 2, PSA 99.05, QED 0.41
Compound (SMILES): CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChIKey: LSNWBKACGXCGAJ-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 447.47, ALogP 2.56, HBA 8, HBD 1, PSA 124.13, QED 0.53
Compound (SMILES): COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
InChIKey: YSIITVVESCNIPR-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.35, ALogP 1.19, HBA 5, HBD 2, PSA 68.82, QED 0.85
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-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 257.22, ALogP -1.45, HBA 6, HBD 2, PSA 99.05, QED 0.41
Compound (SMILES): CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChIKey: LSNWBKACGXCGAJ-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 447.47, ALogP 2.56, HBA 8, HBD 1, PSA 124.13, QED 0.53
Compound (SMILES): COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
InChIKey: YSIITVVESCNIPR-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 294.35, ALogP 1.19, HBA 5, HBD 2, PSA 68.82, QED 0.85
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-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 257.22, ALogP -1.45, HBA 6, HBD 2, PSA 99.05, QED 0.41
Compound (SMILES): CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChIKey: LSNWBKACGXCGAJ-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 447.47, ALogP 2.56, HBA 8, HBD 1, PSA 124.13, QED 0.53
Compound (SMILES): COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
InChIKey: YSIITVVESCNIPR-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 294.35, ALogP 1.19, HBA 5, HBD 2, PSA 68.82, QED 0.85
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-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 257.22, ALogP -1.45, HBA 6, HBD 2, PSA 99.05, QED 0.41
Compound (SMILES): CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChIKey: LSNWBKACGXCGAJ-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 447.47, ALogP 2.56, HBA 8, HBD 1, PSA 124.13, QED 0.53
Compound (SMILES): COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
InChIKey: YSIITVVESCNIPR-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 294.35, ALogP 1.19, HBA 5, HBD 2, PSA 68.82, QED 0.85
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-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 257.22, ALogP -1.45, HBA 6, HBD 2, PSA 99.05, QED 0.41
Compound (SMILES): CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChIKey: LSNWBKACGXCGAJ-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 447.47, ALogP 2.56, HBA 8, HBD 1, PSA 124.13, QED 0.53
Compound (SMILES): COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
InChIKey: YSIITVVESCNIPR-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 294.35, ALogP 1.19, HBA 5, HBD 2, PSA 68.82, QED 0.85
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-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 257.22, ALogP -1.45, HBA 6, HBD 2, PSA 99.05, QED 0.41
Compound (SMILES): COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
InChIKey: YSIITVVESCNIPR-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 294.35, ALogP 1.19, HBA 5, HBD 2, PSA 68.82, QED 0.85
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-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 257.22, ALogP -1.45, HBA 6, HBD 2, PSA 99.05, QED 0.41
Compound (SMILES): COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
InChIKey: YSIITVVESCNIPR-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 294.35, ALogP 1.19, HBA 5, HBD 2, PSA 68.82, QED 0.85
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-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 257.22, ALogP -1.45, HBA 6, HBD 2, PSA 99.05, QED 0.41
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-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 257.22, ALogP -1.45, HBA 6, HBD 2, PSA 99.05, QED 0.41
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human ADRB1 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 257.22, ALogP -1.45, HBA 6, HBD 2, PSA 99.05, QED 0.41
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 257.22, ALogP -1.45, HBA 6, HBD 2, PSA 99.05, QED 0.41
Compound (SMILES): COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: AMCJWCNWFYKNKL-UNOMPAQXSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 474.43, ALogP 5.11, HBA 8, HBD 0, PSA 137.41, QED 0.26
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccco3)cc2)ncn1
InChIKey: PPYMPELJQZQIBQ-RMKNXTFCSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 459.51, ALogP 2.41, HBA 8, HBD 3, PSA 135.45, QED 0.36
Compound (SMILES): COC(=O)c1ccc(CCc2cc(O)ccc2O)cc1
InChIKey: RNNJTHBMRWCVPA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 272.3, ALogP 2.67, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccc(Oc3ccccc3)cc2)o1
InChIKey: LSNANDNWFJUUDV-BUHFOSPRSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.36, ALogP 5.03, HBA 3, HBD 1, PSA 51.47, QED 0.67
Compound (SMILES): C=C(C)COc1ccc(-c2n[nH]cc2-c2ccc(OC)c(OC)c2)c(O)c1
InChIKey: IVPPXEBYDMTEQN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.42, ALogP 4.42, HBA 5, HBD 2, PSA 76.6, QED 0.61
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cnsn1
InChIKey: VAHYQQXXGYMEIG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.35, ALogP 1.63, HBA 6, HBD 1, PSA 67.35, QED 0.93
Compound (SMILES): S=C([S-])O[C@@H]1C[C@@H]2C[C@H]1[C@@H]1CCC[C@H]21.[K+]
InChIKey: IGULCCCBGBDZKQ-MMLQJJPSSA-M
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 228.38, ALogP 3.04, HBA 2, HBD 1, PSA 9.23, QED 0.55
Compound (SMILES): Cc1sc2nc3ccc(N4CCCC4)nn3c(=O)c2c1C
InChIKey: KOHAFBWLWQFBFU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.39, ALogP 2.52, HBA 6, HBD 0, PSA 50.5, QED 0.69
Compound (SMILES): Oc1ccc(-c2csc(Nc3ncccn3)n2)c(O)c1
InChIKey: MLBOFVIJSTYQSB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 286.32, ALogP 2.75, HBA 7, HBD 3, PSA 91.16, QED 0.69
Compound (SMILES): CN(C)c1ccc(/C=C2\SC(=O)N(CCc3nnc(N)s3)C2=O)cc1
InChIKey: WQLVRNOGRGIKAA-XFXZXTDPSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 > 55935 nM (pChEMBL 4.251999855041504)
Descriptors: MW 375.48, ALogP 2.47, HBA 8, HBD 1, PSA 92.42, QED 0.8
Compound (SMILES): CCCn1c(SCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: SGNIXJCUFHSJEL-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of NF-kappaB dependent luciferase using PMA/Ionomycin as an inducer - 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 344.44, ALogP 2.17, HBA 6, HBD 1, PSA 72.68, QED 0.7
Compound (SMILES): CCCc1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: AVSSLMKBZWUXBN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 481.62, ALogP 2.55, HBA 8, HBD 0, PSA 90.09, QED 0.38
Compound (SMILES): c1cncc(-c2nccc(-n3ccnc3)n2)c1
InChIKey: PEXBPLITWLOELY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 223.24, ALogP 1.72, HBA 5, HBD 0, PSA 56.49, QED 0.66
Compound (SMILES): CNC(=O)NC(=O)C(C)OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2
InChIKey: PVBRULDDFBPVHE-WYMLVPIESA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 435.51, ALogP 3.78, HBA 6, HBD 2, PSA 97.39, QED 0.61
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: IUIVVSQUZWZUMA-XRCYRVQWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 631.8, ALogP 4.02, HBA 8, HBD 1, PSA 101.31, QED 0.25
Compound (SMILES): N#CCc1c(C#N)c(N)nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c1C#N
InChIKey: UACUPGDFGUTYOY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.46, ALogP 0.98, HBA 8, HBD 1, PSA 150.9, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2)cc1
InChIKey: TZXFZUFEWIBFFR-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 62800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 378.44, ALogP 2.47, HBA 7, HBD 3, PSA 117.2, QED 0.56
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)Nc1nsc(-c2ccc(Cl)cc2)n1
InChIKey: XYCPVZWZTAVBMS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 20779.31 nM (pChEMBL 4.679999828338623)
Descriptors: MW 429.92, ALogP 3.57, HBA 9, HBD 1, PSA 98.48, QED 0.47
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2)c(O)c1
InChIKey: YYCNMRGMZROVGP-CCEZHUSRSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5237 nM (pChEMBL 5.28000020980835)
Descriptors: MW 450.54, ALogP 3.62, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): c1cc2c3c(cccc3c1)C(N1CCCCC1)=N2
InChIKey: INABJDDLWNMADL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 236.32, ALogP 3.72, HBA 2, HBD 0, PSA 15.6, QED 0.68
Compound (SMILES): CCc1cc2c(=O)n(Cc3ccco3)c(SCc3c(C)noc3C)nc2s1
InChIKey: YNXMUUVYVNXPMH-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the Hepatitis C Virus non-structural protein 3 helicase (NS3). (Class of assay: confirmatory) [Related pubchem assays: 1830 (Summary AID.), 1800 (Primary screen (NS3 inhibitors).), 1943 (Confirmation screen (NS3 inhibitors).)]
Measurement: IC50 = 25623 nM (pChEMBL 4.590000152587891)
Descriptors: MW 401.51, ALogP 4.56, HBA 8, HBD 0, PSA 74.06, QED 0.35
Compound (SMILES): CCCCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2
InChIKey: GGIUCRJUEPQOQC-JQIJEIRASA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 420.53, ALogP 4.86, HBA 5, HBD 1, PSA 68.29, QED 0.44
Compound (SMILES): N#CCCN1CCN(C(=S)c2ccc(-c3ccc(Cl)cc3)o2)CC1
InChIKey: GCWHRYFPPMYIMH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.88, ALogP 3.81, HBA 4, HBD 0, PSA 43.41, QED 0.78
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1
InChIKey: ANKLFTUONHBJJV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 337.42, ALogP 3, HBA 5, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): O=C(O)CSCC(=O)Nc1ccc(C2CCCCC2)cc1
InChIKey: RVHJEXYTNXTKCJ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 48038 nM (pChEMBL 4.320000171661377)
Descriptors: MW 307.42, ALogP 3.49, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CC(=O)n1cc(N(C(=O)CCl)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIKey: BCTFKVRWPMIDNA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.78, ALogP 4.11, HBA 5, HBD 0, PSA 85.45, QED 0.39
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4cc(F)cc5c4OCOC5)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: BXXGNWOFOHDBDJ-BYAHSPKBSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 663.75, ALogP 5.34, HBA 7, HBD 0, PSA 90.31, QED 0.25
Compound (SMILES): COC(=O)[C@H]1C[C@@H]1[C@H](NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: HBQQSGHIYIJHBG-YESZJQIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.42, ALogP 2.52, HBA 4, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): O=c1c(O)c(-c2cccs2)oc2ccc(Cl)cc12
InChIKey: NANFYPCPHFMPPQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 278.72, ALogP 3.88, HBA 4, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): CCOC(=O)c1nn(-c2ccc3c(c2)OCO3)cc1O
InChIKey: PQZHKRLGLHSPRV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 276.25, ALogP 1.48, HBA 7, HBD 1, PSA 82.81, QED 0.85
Compound (SMILES): O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccc(Cl)cc1
InChIKey: LEUUQPOUJRNFNP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 347.81, ALogP 4.91, HBA 3, HBD 1, PSA 46.4, QED 0.57
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2)c1cccnc1
InChIKey: SXVQPOKDBMQXIS-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 396.9, ALogP 5.16, HBA 4, HBD 1, PSA 59.06, QED 0.62
Compound (SMILES): COc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1
InChIKey: RPEALYWUDARZQV-CMDGGOBGSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.36, ALogP 2.81, HBA 4, HBD 2, PSA 63.5, QED 0.67
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCC(C)C2
InChIKey: WSOISFMHBFFWRQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 239.34, ALogP 2.63, HBA 4, HBD 1, PSA 52.32, QED 0.81