Compound Detail
CHEMBL2163366
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O=C(O)C[C@](O)(C[C@@H](O)CCCCCC1c2ccccc2-c2cc(Cl)ccc21)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2163366 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NWMCGXXCROFMNW-CXMSQBOWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
446.9
MW (Da)
4.44
ALogP
4
HBA
4
HBD
115.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-citrate synthase CHEMBL3720 | Ki | 6.66 | 6.66 | 220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-citrate synthase | Ki | = | 220.0 | nM | 6.66 | Inhibition of human recombinant ACLY | 21726077 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21726077 | 10.1021/jm2005805 | ATP-citrate synthase | 1 |
Data from ChEMBL 36 via Core Engine