Compound Detail
CHEMBL3329995
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Basic Information
| ChEMBL ID | CHEMBL3329995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSHIXQXVIRWOBE-FMIVXFBMSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
413.5
MW (Da)
2.86
ALogP
4
HBA
3
HBD
102.5
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 8.26 | 6.6 | 5.5 | 3 |
| Histone deacetylase CHEMBL2093865 | IC50 | 7.32 | 7.32 | 47.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 5.5 | nM | 8.26 | Anti-inflammatory activity in LPS-stimulated mouse RAW264.7 cells assessed as su... | 25113875 |
| Histone deacetylase | IC50 | = | 47.4 | nM | 7.32 | Inhibition of HDAC in human HeLa cells nuclear extracts incubated for 30 mins by... | 25113875 |
| RAW264.7 | IC50 | = | 1000.0 | nM | 6.0 | Anti-inflammatory activity in LPS-stimulated mouse RAW264.7 cells assessed as su... | 25113875 |
| RAW264.7 | IC50 | = | 2900.0 | nM | 5.54 | 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 | 4 |
| 25113875 | 10.1016/j.ejmech.2014.08.020 | Histone deacetylase | 1 |
| 25113875 | 10.1016/j.ejmech.2014.08.020 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine