Compound Detail
CHEMBL140013
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Basic Information
| ChEMBL ID | CHEMBL140013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLJDJSOFNVSHNG-VMPITWQZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
353.4
MW (Da)
3.16
ALogP
3
HBA
4
HBD
77.2
PSA (Ų)
0.23
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 14.0 | nM | 7.85 | Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H129... | 14521422 |
| HCT-116 | IC50 | = | 30.0 | nM | 7.52 | Inhibitory activity against HCT116 human colon cell growth | 14521422 |
| NCI-H1299 | IC50 | = | 310.0 | nM | 6.51 | Inhibitory activity against H1299 human lung carcinoma cell growth | 14521422 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14521422 | 10.1021/jm030235w | Mus musculus | 15 |
| 14521422 | 10.1021/jm030235w | Histone deacetylase | 1 |
| 14521422 | 10.1021/jm030235w | NCI-H1299 | 1 |
| 14521422 | 10.1021/jm030235w | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine