Compound Detail
CHEMBL3356948
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Basic Information
| ChEMBL ID | CHEMBL3356948 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WOTKLSVHVPJUHB-HOTGVXAUSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
391.5
MW (Da)
1.84
ALogP
5
HBA
3
HBD
104.4
PSA (Ų)
0.42
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 7.51 | 7.405 | 31.0 | 2 |
| NCI-H460 CHEMBL396 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.07 | 7.07 | 86.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 31.0 | nM | 7.51 | Inhibition of HDAC-mediated histone H4 deacetylation in human NCI-H460 cells aft... | 25233084 |
| NCI-H460 | IC50 | = | 50.0 | nM | 7.3 | Cytotoxicity against human NCI-H460 cells after 24 hrs by SRB assay | 25233084 |
| Histone deacetylase | IC50 | = | 50.0 | nM | 7.3 | Inhibition of HDAC-mediated tubulin deacetylation in human NCI-H460 cells after ... | 25233084 |
| NON-PROTEIN TARGET | IC50 | = | 86.0 | nM | 7.07 | Cytotoxicity against human HCT116 cells after 24 hrs by SRB assay | 25233084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25233084 | 10.1021/jm5008209 | Histone deacetylase | 2 |
| 25233084 | 10.1021/jm5008209 | NCI-H460 | 1 |
| 25233084 | 10.1021/jm5008209 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine