Compound Detail
CHEMBL145891
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Basic Information
| ChEMBL ID | CHEMBL145891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CITNMKKLNPYCDV-OVCLIPMQSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
394.4
MW (Da)
3.67
ALogP
4
HBA
3
HBD
95.5
PSA (Ų)
0.34
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
EC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.0 | 8.0 | 10.0 | 3 |
| Histone deacetylase CHEMBL2093865 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Histone deacetylase 4 CHEMBL3524 | EC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 10.0 | nM | 8.0 | Inhibitory concentration against human Histone deacetylase 1 | 14613312 |
| Histone deacetylase 1 | IC50 | = | 10.0 | nM | 8.0 | Inhibitory activity on partially purified recombinant human Histone deacetylase ... | 12593661 |
| Histone deacetylase 1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,00... | - |
| Histone deacetylase | IC50 | = | 30.0 | nM | 7.52 | Inhibition of HDAC from human HeLa cells | 18247554 |
| Histone deacetylase 4 | EC50 | = | 1000.0 | nM | 6.0 | Inhibition of acetylation of histone-4 in human T-24 cancer cells | 14613312 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14613312 | 10.1021/jm0303094 | Histone deacetylase 1 | 1 |
| 14613312 | 10.1021/jm0303094 | Histone deacetylase 4 | 1 |
| 12593661 | 10.1021/jm020377a | Histone deacetylase 1 | 1 |
| 12593661 | 10.1021/jm020377a | Unchecked | 1 |
| 18247554 | 10.1021/jm7011408 | Histone deacetylase | 1 |
Data from ChEMBL 36 via Core Engine