Compound Detail
CHEMBL113095
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Basic Information
| ChEMBL ID | CHEMBL113095 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKDFASUORSAQOG-NRFANRHFSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
425.5
MW (Da)
2.88
ALogP
4
HBA
4
HBD
107.5
PSA (Ų)
0.22
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase HD2 CHEMBL4919 | IC50 | 7.4 | 7.0333 | 40.0 | 3 |
| Histone deacetylase CHEMBL2095943 | IC50 | 6.34 | 6.34 | 460.0 | 2 |
| Friend leukemia cell line CHEMBL614499 | IC50 | 4.16 | 4.16 | 69000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase HD2 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of in vitro enzyme activity measured in a highly purified maize Histo... | 12109913 |
| Histone deacetylase HD2 | IC50 | = | 140.0 | nM | 6.85 | Inhibitory concentration against maize Histone deacetylase 2 | 14613312 |
| Histone deacetylase HD2 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of in vitro enzyme activity measured in a highly purified maize Histo... | 12109913 |
| Histone deacetylase | IC50 | = | 460.0 | nM | 6.34 | Inhibitory concentration against rat liver Histone deacetylase | 14613312 |
| Histone deacetylase | IC50 | = | 460.0 | nM | 6.34 | Inhibition of in vitro enzyme activity measured in partially purified rat liver ... | 12109913 |
| Friend leukemia cell line | IC50 | = | 69000.0 | nM | 4.16 | Inhibitory concentration against friend cells proliferation | 14613312 |
| Friend leukemia cell line | IC50 | = | 69000.0 | nM | 4.16 | 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 | 2 |
| 14613312 | 10.1021/jm0303094 | Histone deacetylase HD2 | 1 |
| 14613312 | 10.1021/jm0303094 | Histone deacetylase | 1 |
| 14613312 | 10.1021/jm0303094 | Friend leukemia cell line | 1 |
| 12109913 | 10.1021/jm0208119 | Histone deacetylase | 1 |
| 12109913 | 10.1021/jm0208119 | Friend leukemia cell line | 1 |
Data from ChEMBL 36 via Core Engine