Compound Detail
CHEMBL217449
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Basic Information
| ChEMBL ID | CHEMBL217449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMNCQBZOOXWFEQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
373.5
MW (Da)
3.42
ALogP
6
HBA
3
HBD
95.3
PSA (Ų)
0.20
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Histone deacetylase HD1B CHEMBL3541 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Histone deacetylase HD2 CHEMBL4919 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 30.0 | nM | 7.52 | Inhibition of maize HD1A | 17004718 |
| Histone deacetylase HD1B | IC50 | = | 47.0 | nM | 7.33 | Inhibition of maize HD1B | 17004718 |
| Histone deacetylase HD2 | IC50 | = | 62.0 | nM | 7.21 | Inhibition of maize HD2 | 17004718 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17004718 | 10.1021/jm0605536 | Histone deacetylase HD2 | 1 |
| 17004718 | 10.1021/jm0605536 | Unchecked | 1 |
| 17004718 | 10.1021/jm0605536 | Histone deacetylase HD1B | 1 |
Data from ChEMBL 36 via Core Engine