Compound Detail
CHEMBL3717579
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Cc1cc(S(=O)(=O)NCc2cccs2)cnc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O
Basic Information
| ChEMBL ID | CHEMBL3717579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPMACFXFRUVPQK-SFHVURJKSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
549.7
MW (Da)
4.99
ALogP
7
HBA
3
HBD
119.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pyruvate dehydrogenase kinase CHEMBL2096665 | IC50 | 8.0 | 7.0 | 10.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pyruvate dehydrogenase kinase | IC50 | = | 10.0 | nM | 8.0 | 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