Compound Detail
CHEMBL112211
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Basic Information
| ChEMBL ID | CHEMBL112211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXLCVRBODZVSGV-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
290.4
MW (Da)
2.28
ALogP
3
HBA
2
HBD
75.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 6.47 | 6.47 | 340.0 | 2 |
| Histone deacetylase (HDAC1 and HDAC2) CHEMBL2111429 | IC50 | 6.47 | 6.47 | 338.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase (HDAC1 and HDAC2) | IC50 | = | 340.0 | nM | 6.47 | Inhibitory activity against histone deacetylase (HDAC1 and HDAC2) isolated from ... | 14552787 |
| Histone deacetylase (HDAC1 and HDAC2) | IC50 | = | 338.0 | nM | 6.47 | Inhibitory activity against mixture of histone deacetylase 1 (HDAC1) and histone... | 12951120 |
| Histone deacetylase | IC50 | = | 340.0 | nM | 6.47 | Inhibitory concentration against human histone deacetylase | 15715470 |
| Histone deacetylase | IC50 | = | 340.0 | nM | 6.47 | Inhibition of HDAC (unknown origin) | 37276138 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15715470 | 10.1021/jm049207j | Histone deacetylase | 2 |
| 14552787 | 10.1016/j.bmcl.2003.07.012 | Histone deacetylase (HDAC1 and HDAC2) | 1 |
| 12951120 | 10.1016/s0960-894x(03)00685-1 | Histone deacetylase (HDAC1 and HDAC2) | 1 |
| 12951120 | 10.1016/s0960-894x(03)00685-1 | HT-1080 | 1 |
| 12951120 | 10.1016/s0960-894x(03)00685-1 | MDA-MB-435 | 1 |
| 37276138 | 10.1021/acs.jmedchem.3c00226 | Histone deacetylase | 1 |
Data from ChEMBL 36 via Core Engine