Compound Detail
CHEMBL2093007
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C/C=C1\NC(=O)[C@@H](CSC)NC(=O)[C@@H](C(C)C)CC(=O)C[C@@H](/C=C/CCSC)OC(=O)[C@H](C(C)C)NC1=O
Basic Information
| ChEMBL ID | CHEMBL2093007 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJWSBGHGHIVOGR-YMBASDKLSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
569.8
MW (Da)
2.85
ALogP
8
HBA
3
HBD
130.7
PSA (Ų)
0.18
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 2 CHEMBL1937 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 2 | IC50 | = | 3300.0 | nM | 5.48 | Inhibitory concentration against human Histone deacetylase 2 | 14613312 |
| Histone deacetylase 1 | IC50 | = | 6300.0 | nM | 5.2 | Inhibitory concentration against human Histone deacetylase 1 | 14613312 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14613312 | 10.1021/jm0303094 | Histone deacetylase 1 | 2 |
| 14613312 | 10.1021/jm0303094 | Histone deacetylase 2 | 1 |
| 14613312 | 10.1021/jm0303094 | Histone deacetylase 4 | 1 |
| 14613312 | 10.1021/jm0303094 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine