Compound Detail
CHEMBL95881
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CC(C)C[C@H]1CN[C@H](C(=O)NCCCCCC(=O)NO)Cc2ccc(cc2)OCCCCC[C@H]1C(=O)OC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL95881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTHRQNYHGPKVIC-ITHJLQSDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
575.8
MW (Da)
4.94
ALogP
7
HBA
4
HBD
126.0
PSA (Ų)
0.13
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 2.1 | nM | 8.68 | Concentration required to inhibit Histone Deacetylase (HDAC) from K562 erythrole... | 12270175 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12270175 | 10.1016/s0960-894x(02)00622-4 | Histone deacetylase | 1 |
Data from ChEMBL 36 via Core Engine