Compound Detail
CHEMBL2048746
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Basic Information
| ChEMBL ID | CHEMBL2048746 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBHWQUHEYOFBKG-VQHVLOKHSA-N |
4
Targets
4
Activities
1
Assay Types
8
PK Parameters
20
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
2.40
ALogP
5
HBA
2
HBD
88.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.91 | 7.91 | 12.3 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 7.53 | 7.53 | 29.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 927.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 916.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 35.5 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 633.8 | nM | Rattus norvegicus |
| F | 10.0 | % | Rattus norvegicus |
| T1/2 | 2.6 | hr | Rattus norvegicus |
| T1/2 | 5.5 | hr | Rattus norvegicus |
| Tmax | 1.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human recombinant HDAC6 after 30 mins by fluorometric assay | 22439863 |
| Histone deacetylase 2 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human recombinant HDAC2 after 30 mins by fluorometric assay | 22439863 |
| Histone deacetylase 1 | IC50 | = | 12.3 | nM | 7.91 | Inhibition of human recombinant HDAC1 after 30 mins by fluorometric assay | 22439863 |
| Histone deacetylase | IC50 | = | 29.5 | nM | 7.53 | Inhibition of HDAC in human HeLa cell nuclear extract after 30 mins by fluoresce... | 22439863 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22439863 | 10.1021/jm300197a | Rattus norvegicus | 9 |
| 22439863 | 10.1021/jm300197a | A549 | 8 |
| 22439863 | 10.1021/jm300197a | Mus musculus | 4 |
| 22439863 | 10.1021/jm300197a | Histone deacetylase | 3 |
| - | 10.6019/CHEMBL5096127 | Schistosoma mansoni | 2 |
| 22439863 | 10.1021/jm300197a | No relevant target | 2 |
| 22439863 | 10.1021/jm300197a | Tubulin | 2 |
| 22439863 | 10.1021/jm300197a | Cytochrome P450 2C19 | 1 |
| 22439863 | 10.1021/jm300197a | Cytochrome P450 3A4 | 1 |
| 22439863 | 10.1021/jm300197a | Cytochrome P450 2E1 | 1 |
| 22439863 | 10.1021/jm300197a | Cytochrome P450 2D6 | 1 |
| 22439863 | 10.1021/jm300197a | Cytochrome P450 2C9 | 1 |
| 22439863 | 10.1021/jm300197a | Cytochrome P450 2C8 | 1 |
| 22439863 | 10.1021/jm300197a | Cytochrome P450 1A2 | 1 |
| 22439863 | 10.1021/jm300197a | Histone deacetylase 6 | 1 |
| 22439863 | 10.1021/jm300197a | Histone deacetylase 2 | 1 |
| 22439863 | 10.1021/jm300197a | Histone deacetylase 1 | 1 |
| 22439863 | 10.1021/jm300197a | PC-3 | 1 |
| 22439863 | 10.1021/jm300197a | MDA-MB-231 | 1 |
| 22439863 | 10.1021/jm300197a | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine