Compound Detail
CHEMBL5661899
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Basic Information
| ChEMBL ID | CHEMBL5661899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVAOVICSJJIYRZ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2018302 |
| Active Moiety | CHEMBL2018302 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
335.4
MW (Da)
2.80
ALogP
4
HBA
2
HBD
57.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.07 | 6.07 | 854.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 4.79 | 4.79 | 16400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of recombinant human HDAC6 using fluorogenic RHKKAc peptide as substr... | 20614936 |
| Histone deacetylase 8 | IC50 | = | 854.0 | nM | 6.07 | Inhibition of recombinant human HDAC8 using fluorogenic RHKAcKAc peptide as subs... | 20614936 |
| Histone deacetylase 1 | IC50 | = | 16400.0 | nM | 4.79 | Inhibition of recombinant human HDAC1 using fluorogenic RHKKAc peptide as substr... | 20614936 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20614936 | 10.1021/ja102758v | Unchecked | 12 |
| 20614936 | 10.1021/ja102758v | Histone deacetylase 1 | 1 |
| 20614936 | 10.1021/ja102758v | Histone deacetylase 6 | 1 |
| 20614936 | 10.1021/ja102758v | Histone deacetylase 2 | 1 |
| 20614936 | 10.1021/ja102758v | Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | 1 |
| 20614936 | 10.1021/ja102758v | Histone deacetylase 4 | 1 |
| 20614936 | 10.1021/ja102758v | Histone deacetylase 5 | 1 |
| 20614936 | 10.1021/ja102758v | Histone deacetylase 7 | 1 |
| 20614936 | 10.1021/ja102758v | Histone deacetylase 8 | 1 |
| 20614936 | 10.1021/ja102758v | Histone deacetylase 9 | 1 |
| 20614936 | 10.1021/ja102758v | Polyamine deacetylase HDAC10 | 1 |
| 20614936 | 10.1021/ja102758v | Histone deacetylase 11 | 1 |
| 20614936 | 10.1021/ja102758v | Cortical neurone | 1 |
| 20614936 | 10.1021/ja102758v | ADMET | 1 |
Data from ChEMBL 36 via Core Engine