Compound Detail
CHEMBL217494
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Basic Information
| ChEMBL ID | CHEMBL217494 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZORLCCEOIZMPJ-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
319.4
MW (Da)
2.20
ALogP
5
HBA
3
HBD
95.1
PSA (Ų)
0.24
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase HD2 CHEMBL4919 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Histone deacetylase HD1B CHEMBL3541 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Histone deacetylase 1 CHEMBL4001 | IC50 | 7.4 | 7.4 | 40.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase HD2 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of maize HD2 | 17004718 |
| Unchecked | IC50 | = | 10.0 | nM | 8.0 | Inhibition of maize HD1A | 17004718 |
| Histone deacetylase HD1B | IC50 | = | 10.0 | nM | 8.0 | Inhibition of maize HD1B | 17004718 |
| Histone deacetylase 1 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of mouse HDAC1 | 17004718 |
| Histone deacetylase 1 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of mouse liver HDAC1 | 18247554 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17196388 | 10.1016/j.bmcl.2006.12.028 | Candida albicans | 4 |
| 17004718 | 10.1021/jm0605536 | U-937 | 3 |
| 17004718 | 10.1021/jm0605536 | Histone deacetylase 1 | 2 |
| 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 4 | 1 |
| 18247554 | 10.1021/jm7011408 | Histone deacetylase 1 | 1 |
Data from ChEMBL 36 via Core Engine