Compound Detail
CHEMBL5205944
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 | CHEMBL5205944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQQARPCGCBPUTK-DHZHZOJOSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
2.94
ALogP
5
HBA
4
HBD
103.3
PSA (Ų)
0.13
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.47
EC50 1 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.47 | 5.47 | 3380.0 | 1 |
| Cortical neurone CHEMBL5314314 | EC50 | 5.43 | 5.43 | 3700.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Protein-glutamine gamma-glutamyltransferase CHEMBL2730 | IC50 | 4.88 | 4.88 | 13300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 3380.0 | nM | 5.47 | Inhibition of HDAC1 (unknown origin) | 33143937 |
| Cortical neurone | EC50 | = | 3700.0 | nM | 5.43 | Neuroprotective activity against glutamate-induced mouse primary cortical neuron... | 33143937 |
| Histone deacetylase 6 | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of HDAC6 (unknown origin) | 33143937 |
| Protein-glutamine gamma-glutamyltransferase | IC50 | = | 13300.0 | nM | 4.88 | Inhibition of recombinant human TG2 using N-Cbz-Glu(gamma-p-nitrophenylester) as... | 33143937 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33143937 | 10.1016/j.ejmech.2020.112844 | Histone deacetylase 1 | 1 |
| 33143937 | 10.1016/j.ejmech.2020.112844 | Histone deacetylase 6 | 1 |
| 33143937 | 10.1016/j.ejmech.2020.112844 | Protein-glutamine gamma-glutamyltransferase | 1 |
| 33143937 | 10.1016/j.ejmech.2020.112844 | Cortical neurone | 1 |
Data from ChEMBL 36 via Core Engine