Compound Detail
CHEMBL4790152
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Basic Information
| ChEMBL ID | CHEMBL4790152 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QIRMNOBUBADDTJ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
4.55
ALogP
6
HBA
5
HBD
139.2
PSA (Ų)
0.18
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.67 | 8.67 | 2.1 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 6.7 | 6.7 | 198.9 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 6.38 | 6.38 | 422.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 6.31 | 6.31 | 494.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.97 | 5.97 | 1075.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 2.12 | nM | 8.67 | Inhibition of recombinant human HDAC6 using RHK-K(Ac)-AMC as substrate by fluore... | 32058238 |
| Histone deacetylase | IC50 | = | 198.9 | nM | 6.7 | Inhibition of HDAC in human HeLa cell nuclear extract using fluorescence substra... | 32058238 |
| Heat shock protein HSP 90-alpha | IC50 | = | 422.0 | nM | 6.38 | Inhibition of HSP90a (unknown origin) | 32058238 |
| Histone deacetylase 3 | IC50 | = | 494.0 | nM | 6.31 | Inhibition of recombinant human HDAC3 using RHK-K(Ac)-AMC as substrate by fluore... | 32058238 |
| Histone deacetylase 1 | IC50 | = | 1075.0 | nM | 5.97 | Inhibition of recombinant human C-terminal FLAG-His-tagged HDAC1 (1 to 482 resid... | 32058238 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32058238 | 10.1016/j.ejmech.2020.112086 | Unchecked | 3 |
| 32058238 | 10.1016/j.ejmech.2020.112086 | A549 | 1 |
| 32058238 | 10.1016/j.ejmech.2020.112086 | NCI-H1975 | 1 |
| 32058238 | 10.1016/j.ejmech.2020.112086 | Heat shock protein HSP 90-alpha | 1 |
| 32058238 | 10.1016/j.ejmech.2020.112086 | Histone deacetylase | 1 |
| 32058238 | 10.1016/j.ejmech.2020.112086 | Histone deacetylase 1 | 1 |
| 32058238 | 10.1016/j.ejmech.2020.112086 | Histone deacetylase 3 | 1 |
| 32058238 | 10.1016/j.ejmech.2020.112086 | Histone deacetylase 6 | 1 |
| 32058238 | 10.1016/j.ejmech.2020.112086 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine