Compound Detail
CHEMBL1793813
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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC2(CC)CO2)NC(=O)[C@H]2CCCCN2CC1=O
Basic Information
| ChEMBL ID | CHEMBL1793813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGLOTFCAJROWHW-IEKRFUKQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
651.9
MW (Da)
3.31
ALogP
8
HBA
3
HBD
134.3
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 60.0 | nM | 7.22 | Inhibitory activity against histone deacetylase (HDAC) derived from partially pu... | 11206438 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11206438 | 10.1016/s0960-894x(00)00604-1 | Histone deacetylase | 1 |
| 11206438 | 10.1016/s0960-894x(00)00604-1 | Plasmodium falciparum | 1 |
| 11206438 | 10.1016/s0960-894x(00)00604-1 | Eimeria tenella | 1 |
Data from ChEMBL 36 via Core Engine