Compound Detail
CHEMBL435643
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CC(C)C[C@H]1C(=O)N2C(=O)[C@@H]1CCCCOc1ccc(cc1)C[C@H]2C(=O)NCCCCCC(=O)NO
Basic Information
| ChEMBL ID | CHEMBL435643 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUOXUGXZWHMIOA-ZLNRFVROSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
501.6
MW (Da)
2.99
ALogP
6
HBA
3
HBD
125.0
PSA (Ų)
0.21
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2095943 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 38.0 | nM | 7.42 | Inhibitory concentration against rat liver Histone deacetylase | 14613312 |
| MDA-MB-435 | IC50 | = | 150.0 | nM | 6.82 | Inhibitory concentration against MDA-435 cells proliferation | 14613312 |
| HT-1080 | IC50 | = | 250.0 | nM | 6.6 | Inhibitory concentration against HT1080 cells proliferation | 14613312 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14613312 | 10.1021/jm0303094 | Histone deacetylase | 1 |
| 14613312 | 10.1021/jm0303094 | HT-1080 | 1 |
| 14613312 | 10.1021/jm0303094 | MDA-MB-435 | 1 |
Data from ChEMBL 36 via Core Engine