Compound Detail
CHEMBL112728
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 | CHEMBL112728 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRULYJVQSRATNM-HNNXBMFYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
395.4
MW (Da)
1.64
ALogP
7
HBA
3
HBD
147.9
PSA (Ų)
0.16
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase HD2 CHEMBL4919 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
| Histone deacetylase CHEMBL2095943 | IC50 | 5.87 | 5.87 | 1340.0 | 1 |
| Friend leukemia cell line CHEMBL614499 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase HD2 | IC50 | = | 850.0 | nM | 6.07 | Inhibition of in vitro enzyme activity measured in a highly purified maize Histo... | 12109913 |
| Histone deacetylase | IC50 | = | 1340.0 | nM | 5.87 | Inhibition of in vitro enzyme activity measured in partially purified rat liver ... | 12109913 |
| Friend leukemia cell line | IC50 | = | 35000.0 | nM | 4.46 | Tested in vivo for the inhibition of proliferation of friend leukemic cells | 12109913 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12109913 | 10.1021/jm0208119 | Histone deacetylase HD2 | 1 |
| 12109913 | 10.1021/jm0208119 | Histone deacetylase | 1 |
| 12109913 | 10.1021/jm0208119 | Friend leukemia cell line | 1 |
Data from ChEMBL 36 via Core Engine