Compound Detail
CHEMBL3718102
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COc1ccc(CN(C)C(=O)c2ccc3c(c2)CC[C@H](C)N3C(=O)c2ccc(O)cc2O)cc1
Basic Information
| ChEMBL ID | CHEMBL3718102 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQLXLPNBWGVBKS-KRWDZBQOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
4.36
ALogP
5
HBA
2
HBD
90.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pyruvate dehydrogenase kinase CHEMBL2096665 | IC50 | 7.0 | 6.5 | 100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pyruvate dehydrogenase kinase | IC50 | = | 100.0 | nM | 7.0 | Binding affinity to pyruvate dehydrogenase kinase (unknown origin) by VER-001603... | - |
| Pyruvate dehydrogenase kinase | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of pyruvate dehydrogenase kinase in human PC3 cells incubated for 90 ... | - |
Data from ChEMBL 36 via Core Engine