Compound Detail
CHEMBL4790559
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4790559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMEMHQMUBAMSGT-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
4.16
ALogP
6
HBA
5
HBD
139.2
PSA (Ų)
0.20
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 7.36 | 7.36 | 43.9 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.66 | 6.66 | 221.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 6.41 | 6.41 | 388.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.26 | 6.26 | 554.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.82 | 5.82 | 1510.0 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 5.77 | 5.77 | 1683.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | IC50 | = | 43.9 | nM | 7.36 | Inhibition of HSP90a (unknown origin) | 32058238 |
| Histone deacetylase 6 | IC50 | = | 221.0 | nM | 6.66 | Inhibition of recombinant human HDAC6 using RHK-K(Ac)-AMC as substrate by fluore... | 32058238 |
| Histone deacetylase 3 | IC50 | = | 388.0 | nM | 6.41 | Inhibition of recombinant human HDAC3 using RHK-K(Ac)-AMC as substrate by fluore... | 32058238 |
| Histone deacetylase 1 | IC50 | = | 554.0 | nM | 6.26 | Inhibition of recombinant human C-terminal FLAG-His-tagged HDAC1 (1 to 482 resid... | 32058238 |
| Histone deacetylase 8 | IC50 | = | 1510.0 | nM | 5.82 | Inhibition of recombinant human HDAC8 using RHK-K(Ac)-AMC as substrate by fluore... | 32058238 |
| Histone deacetylase | IC50 | = | 1683.0 | nM | 5.77 | Inhibition of HDAC in human HeLa cell nuclear extract using fluorescence substra... | 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