Compound Detail
CHEMBL214533
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Basic Information
| ChEMBL ID | CHEMBL214533 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLXSQFUTGUCCGY-MDZDMXLPSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
379.4
MW (Da)
3.66
ALogP
6
HBA
3
HBD
95.3
PSA (Ų)
0.20
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase HD2 CHEMBL4919 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Histone deacetylase 1 CHEMBL4001 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
| Histone deacetylase HD1B CHEMBL3541 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase HD2 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of maize HD2 | 17004718 |
| Histone deacetylase 1 | IC50 | = | 57.0 | nM | 7.24 | Inhibition of mouse HDAC1 | 17004718 |
| Histone deacetylase HD1B | IC50 | = | 64.0 | nM | 7.19 | Inhibition of maize HD1B | 17004718 |
| Unchecked | IC50 | = | 77.0 | nM | 7.11 | Inhibition of maize HD1A | 17004718 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17004718 | 10.1021/jm0605536 | U-937 | 6 |
| 17004718 | 10.1021/jm0605536 | Histone deacetylase HD2 | 1 |
| 17004718 | 10.1021/jm0605536 | Unchecked | 1 |
| 17004718 | 10.1021/jm0605536 | Histone deacetylase HD1B | 1 |
| 17004718 | 10.1021/jm0605536 | Histone deacetylase 1 | 1 |
Data from ChEMBL 36 via Core Engine