Compound Detail
CHEMBL5274737
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COc1cc(/C=C2\N=C(c3ccccc3)N(n3c(SCC(=O)NO)nnc3-c3ccccc3)C2=O)ccc1O
Basic Information
| ChEMBL ID | CHEMBL5274737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZELXGGTHYOEFP-ZHZULCJRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
542.6
MW (Da)
3.22
ALogP
10
HBA
3
HBD
142.2
PSA (Ų)
0.13
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 90.0 | nM | 7.05 | Inhibition of HDAC (unknown origin) | 32791404 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32791404 | 10.1016/j.ejmech.2020.112679 | MCF7 | 1 |
| 32791404 | 10.1016/j.ejmech.2020.112679 | Histone deacetylase | 1 |
Data from ChEMBL 36 via Core Engine