Compound Detail
CHEMBL3729957
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CNCC(=O)NCc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(-c3nc(Cl)ncc3C)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3729957 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBFMIBBARUGPCW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
546.0
MW (Da)
4.20
ALogP
7
HBA
4
HBD
127.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial | IC50 | = | 10.0 | nM | 8.0 | Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduc... | - |
Data from ChEMBL 36 via Core Engine