Compound Detail
CHEMBL5087342
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCC[C@@H](NC(=O)CC(O)/C=C/CCSSCC/C=C/C(O)CC(=O)N[C@H](CCCC)C(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5087342 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SGFBRPBVCGVEFS-WUGFCBAUSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
576.8
MW (Da)
3.28
ALogP
8
HBA
6
HBD
173.3
PSA (Ų)
0.06
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 2 CHEMBL1937 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 2 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of recombinant human full-length HDAC2 preincubated for 20 mins with ... | 35133171 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35133171 | 10.1021/acs.jmedchem.1c01928 | Histone deacetylase 2 | 2 |
Data from ChEMBL 36 via Core Engine