Compound Detail
CHEMBL4170768
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Basic Information
| ChEMBL ID | CHEMBL4170768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDIVUCIYBAWAQP-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
381.4
MW (Da)
3.52
ALogP
4
HBA
4
HBD
110.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.8 | 8.6667 | 1.6 | 3 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.14 | 6.14 | 721.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 6.8 | hr | Homo sapiens |
| T1/2 | 3.983 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of recombinant human full length HDAC6 expressed in baculovirus infec... | 29057046 |
| Histone deacetylase 6 | IC50 | = | 2.54 | nM | 8.6 | Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... | - |
| Histone deacetylase 6 | IC50 | = | 2.54 | nM | 8.6 | HDAC Inhibition Assays: HDAC inhibition assays were performed by Reaction Biolog... | - |
| Histone deacetylase 1 | IC50 | = | 721.0 | nM | 6.14 | Inhibition of recombinant human full length HDAC1 expressed in baculovirus infec... | 29057046 |
| Histone deacetylase 1 | IC50 | = | 721.0 | nM | 6.14 | Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... | - |
| Histone deacetylase 1 | IC50 | = | 721.0 | nM | 6.14 | HDAC Inhibition Assays: HDAC inhibition assays were performed by Reaction Biolog... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29057046 | 10.1021/acsmedchemlett.7b00223 | Unchecked | 7 |
| 29057046 | 10.1021/acsmedchemlett.7b00223 | Histone deacetylase 6 | 5 |
| 29057046 | 10.1021/acsmedchemlett.7b00223 | ADMET | 2 |
| 29057046 | 10.1021/acsmedchemlett.7b00223 | Histone deacetylase 1 | 1 |
| 29057046 | 10.1021/acsmedchemlett.7b00223 | B16 | 1 |
Data from ChEMBL 36 via Core Engine