Compound Detail
CHEMBL4789155
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 | CHEMBL4789155 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBNSYDADLFRPNT-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
4.94
ALogP
6
HBA
5
HBD
139.2
PSA (Ų)
0.16
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 7.33 | 7.33 | 46.8 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 6.41 | 6.41 | 388.8 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.37 | 6.37 | 432.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 5.88 | 5.88 | 1312.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.73 | 5.73 | 1878.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.43 | 5.43 | 3720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | IC50 | = | 46.8 | nM | 7.33 | Inhibition of HSP90a (unknown origin) | 32058238 |
| Histone deacetylase | IC50 | = | 388.8 | nM | 6.41 | Inhibition of HDAC in human HeLa cell nuclear extract using fluorescence substra... | 32058238 |
| Histone deacetylase 6 | IC50 | = | 432.0 | nM | 6.37 | Inhibition of recombinant human HDAC6 using RHK-K(Ac)-AMC as substrate by fluore... | 32058238 |
| Histone deacetylase 3 | IC50 | = | 1312.0 | nM | 5.88 | Inhibition of recombinant human HDAC3 using RHK-K(Ac)-AMC as substrate by fluore... | 32058238 |
| Histone deacetylase 1 | IC50 | = | 1878.0 | nM | 5.73 | Inhibition of recombinant human C-terminal FLAG-His-tagged HDAC1 (1 to 482 resid... | 32058238 |
| Histone deacetylase 8 | IC50 | = | 3720.0 | nM | 5.43 | Inhibition of recombinant human HDAC8 using RHK-K(Ac)-AMC as substrate by fluore... | 32058238 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32058238 | 10.1016/j.ejmech.2020.112086 | NCI-H1975 | 11 |
| 32058238 | 10.1016/j.ejmech.2020.112086 | Unchecked | 5 |
| 32058238 | 10.1016/j.ejmech.2020.112086 | Heat shock protein HSP90 | 4 |
| 32058238 | 10.1016/j.ejmech.2020.112086 | Histone deacetylase 6 | 2 |
| 32058238 | 10.1016/j.ejmech.2020.112086 | ADMET | 1 |
| 32058238 | 10.1016/j.ejmech.2020.112086 | A549 | 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 8 | 1 |
Data from ChEMBL 36 via Core Engine