Compound Detail
CHEMBL4851511
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Basic Information
| ChEMBL ID | CHEMBL4851511 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGQQCTCTRABOKI-IBGZPJMESA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
407.5
MW (Da)
3.54
ALogP
5
HBA
2
HBD
83.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| Class 1 histone deacetylase CHEMBL4523988 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3 | IC50 | = | 160.0 | nM | 6.8 | Inhibition of recombinant human FLAG-tagged HDAC3 expressed in human HEK293F cel... | 33854701 |
| Histone deacetylase 1 | IC50 | = | 280.0 | nM | 6.55 | Inhibition of recombinant human C-terminal FLAG-tagged HDAC1 expressed in human ... | 33854701 |
| Histone deacetylase 2 | IC50 | = | 750.0 | nM | 6.12 | Inhibition of recombinant human C-terminal FLAG-tagged HDAC2 expressed in human ... | 33854701 |
| Class 1 histone deacetylase | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of class 1 HDAC in human Jurkat 2C4 model of HIV latency assessed as ... | 33854701 |
| Cytochrome P450 2C9 | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of CYP2C9 in human liver microsomes assessed as reduction in 4'-hydro... | 33854701 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33854701 | 10.1021/acsmedchemlett.1c00074 | Histone deacetylase 3 | 3 |
| 33854701 | 10.1021/acsmedchemlett.1c00074 | ADMET | 3 |
| 33854701 | 10.1021/acsmedchemlett.1c00074 | Histone deacetylase 1 | 1 |
| 33854701 | 10.1021/acsmedchemlett.1c00074 | Histone deacetylase 2 | 1 |
| 33854701 | 10.1021/acsmedchemlett.1c00074 | Class 1 histone deacetylase | 1 |
| 33854701 | 10.1021/acsmedchemlett.1c00074 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 33854701 | 10.1021/acsmedchemlett.1c00074 | Cytochrome P450 2C9 | 1 |
| 33854701 | 10.1021/acsmedchemlett.1c00074 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine