Compound Detail
CHEMBL146446
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Basic Information
| ChEMBL ID | CHEMBL146446 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKUNUWVORBBOHE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
306.4
MW (Da)
1.56
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 7.53 | 7.53 | 29.6 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 29.6 | nM | 7.53 | Inhibitory concentration against human histone deacetylase | 14613312 |
| MDA-MB-435 | IC50 | = | 490.0 | nM | 6.31 | Inhibitory concentration against MDA-435 cells proliferation | 14613312 |
| HT-1080 | IC50 | = | 760.0 | nM | 6.12 | Inhibitory concentration against HT1080 cells proliferation | 14613312 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14613312 | 10.1021/jm0303094 | Histone deacetylase | 1 |
| 14613312 | 10.1021/jm0303094 | HT-1080 | 1 |
| 14613312 | 10.1021/jm0303094 | MDA-MB-435 | 1 |
Data from ChEMBL 36 via Core Engine