Compound Detail
CHEMBL440018
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Basic Information
| ChEMBL ID | CHEMBL440018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGLUZLJLVYSKLA-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
337.5
MW (Da)
2.09
ALogP
4
HBA
3
HBD
61.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.32 | 6.32 | 482.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.84 | 5.84 | 1430.0 | 1 |
| Polyamine deacetylase HDAC10 CHEMBL5103 | IC50 | 5.46 | 5.46 | 3430.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 5.33 | 5.33 | 4640.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 4.72 | 4.72 | 19100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 450.0 | nM | 6.35 | Inhibition of HDAC | 18247554 |
| Histone deacetylase 6 | IC50 | = | 482.0 | nM | 6.32 | Inhibition of His-tagged HDAC6 expressed in Sf9 cells by fluorescence-based assa... | 17539623 |
| Histone deacetylase 1 | IC50 | = | 1430.0 | nM | 5.84 | Inhibition of His-tagged HDAC1 expressed in Sf9 cells by fluorescence-based assa... | 17539623 |
| Polyamine deacetylase HDAC10 | IC50 | = | 3430.0 | nM | 5.46 | Inhibition of His-tagged HDAC10 expressed in Sf9 cells by fluorescence-based ass... | 17539623 |
| Histone deacetylase 2 | IC50 | = | 4640.0 | nM | 5.33 | Inhibition of His-tagged HDAC2 expressed in Sf9 cells by fluorescence-based assa... | 17539623 |
| Histone deacetylase 8 | IC50 | = | 19100.0 | nM | 4.72 | Inhibition of His-tagged HDAC8 expressed in Sf9 cells by fluorescence-based assa... | 17539623 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17539623 | 10.1021/jm070178x | Unchecked | 2 |
| 15713393 | 10.1016/j.bmcl.2005.01.006 | Histone deacetylase | 1 |
| 17539623 | 10.1021/jm070178x | Histone deacetylase 1 | 1 |
| 17539623 | 10.1021/jm070178x | Histone deacetylase 2 | 1 |
| 17539623 | 10.1021/jm070178x | Histone deacetylase 8 | 1 |
| 17539623 | 10.1021/jm070178x | Polyamine deacetylase HDAC10 | 1 |
| 17539623 | 10.1021/jm070178x | Histone deacetylase 6 | 1 |
| 18247554 | 10.1021/jm7011408 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine