Compound Detail
CHEMBL3330002
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Basic Information
| ChEMBL ID | CHEMBL3330002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVYDAFFUSNKLSM-FXRZFVDSSA-N |
| Parent Compound | CHEMBL3545689 |
| Active Moiety | CHEMBL3545689 |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
335.4
MW (Da)
3.80
ALogP
3
HBA
4
HBD
60.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 8.12 | 8.12 | 7.5 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 7.27 | 6.95 | 54.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 7.5 | nM | 8.12 | Inhibition of HDAC in human HeLa cells nuclear extracts incubated for 30 mins by... | 25113875 |
| RAW264.7 | IC50 | = | 54.0 | nM | 7.27 | Anti-inflammatory activity in LPS-stimulated mouse RAW264.7 cells assessed as su... | 25113875 |
| RAW264.7 | IC50 | = | 110.0 | nM | 6.96 | Anti-inflammatory activity in LPS-stimulated mouse RAW264.7 cells assessed as su... | 25113875 |
| RAW264.7 | IC50 | = | 240.0 | nM | 6.62 | Anti-inflammatory activity in LPS-stimulated mouse RAW264.7 cells assessed as su... | 25113875 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25113875 | 10.1016/j.ejmech.2014.08.020 | RAW264.7 | 5 |
| 25113875 | 10.1016/j.ejmech.2014.08.020 | Histone deacetylase | 1 |
| 25113875 | 10.1016/j.ejmech.2014.08.020 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine