Compound Detail
CHEMBL113003
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Basic Information
| ChEMBL ID | CHEMBL113003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNEAUAUOLKPOJY-NRFANRHFSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
3.40
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.21
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase HD2 CHEMBL4919 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Histone deacetylase CHEMBL2095943 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| Histone deacetylase 1 CHEMBL2915 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
| Friend leukemia cell line CHEMBL614499 | IC50 | 6.08 | 6.08 | 840.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.98 | 5.98 | 1050.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.91 | 5.91 | 1220.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase HD2 | IC50 | = | 210.0 | nM | 6.68 | Inhibition of in vitro enzyme activity measured in a highly purified maize Histo... | 12109913 |
| Histone deacetylase | IC50 | = | 290.0 | nM | 6.54 | Inhibition of in vitro enzyme activity measured in partially purified rat liver ... | 12109913 |
| Histone deacetylase 1 | IC50 | = | 440.0 | nM | 6.36 | Inhibition of HDAC1 in rat liver extract | 18054239 |
| Unchecked | IC50 | = | 580.0 | nM | 6.24 | Inhibition of HDAC6 in rat liver extract | 18054239 |
| Friend leukemia cell line | IC50 | = | 840.0 | nM | 6.08 | Tested in vivo for the inhibition of proliferation of friend leukemic cells | 12109913 |
| Histone deacetylase 6 | IC50 | = | 1050.0 | nM | 5.98 | Inhibition of FLAG-tagged HDAC6 expressed in human 293T cells | 18054239 |
| Histone deacetylase 1 | IC50 | = | 1220.0 | nM | 5.91 | Inhibition of FLAG-tagged HDAC1 expressed in human 293T cells | 18054239 |
| MCF7 | IC50 | = | 5000.0 | nM | 5.3 | Cytotoxicity against human MCF7 cells after 48 hrs by One aqueous proliferation ... | 18054239 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18054239 | 10.1016/j.bmc.2007.10.092 | Unchecked | 3 |
| 18054239 | 10.1016/j.bmc.2007.10.092 | Histone deacetylase 1 | 2 |
| 12109913 | 10.1021/jm0208119 | Histone deacetylase HD2 | 1 |
| 12109913 | 10.1021/jm0208119 | Histone deacetylase | 1 |
| 12109913 | 10.1021/jm0208119 | Friend leukemia cell line | 1 |
| 18054239 | 10.1016/j.bmc.2007.10.092 | Histone deacetylase 6 | 1 |
| 18054239 | 10.1016/j.bmc.2007.10.092 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine