Compound Detail
CHEMBL2371003
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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C(C)F)NC(=O)[C@H]2CCCCN2C1=O
Basic Information
| ChEMBL ID | CHEMBL2371003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDFCPXHALXHUKZ-XSCGHZEOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
641.8
MW (Da)
3.02
ALogP
7
HBA
3
HBD
138.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 1.0 | nM | 9.0 | Inhibitory concentration against human Histone deacetylase in Hela cells | 14613312 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14613312 | 10.1021/jm0303094 | Histone deacetylase | 2 |
| 14613312 | 10.1021/jm0303094 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine