Compound Detail
CHEMBL113303
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Basic Information
| ChEMBL ID | CHEMBL113303 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCCVAHRKWSHQQH-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
339.4
MW (Da)
4.00
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase (HDAC1 and HDAC2) CHEMBL2111429 | IC50 | 9.96 | 9.96 | 0.1 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 6.96 | 6.96 | 110.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase (HDAC1 and HDAC2) | IC50 | = | 0.11 | nM | 9.96 | Inhibitory activity against mixture of histone deacetylase 1 (HDAC1) and histone... | 12951120 |
| Histone deacetylase | IC50 | = | 110.0 | nM | 6.96 | Inhibitory activity against Histone deacetylase (HDAC) in K 562 erythroleukemia ... | 14592473 |
| Unchecked | IC50 | = | 110.0 | nM | 6.96 | Inhibition of HDAC | 18053726 |
| Histone deacetylase | IC50 | = | 110.0 | nM | 6.96 | Inhibition of HDAC from human K562 cells | 18247554 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14592473 | 10.1016/j.bmcl.2003.09.007 | Histone deacetylase | 1 |
| 12951120 | 10.1016/s0960-894x(03)00685-1 | Histone deacetylase (HDAC1 and HDAC2) | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Unchecked | 1 |
| 18247554 | 10.1021/jm7011408 | Histone deacetylase | 1 |
| 37276138 | 10.1021/acs.jmedchem.3c00226 | Histone deacetylase (HDAC1 and HDAC2) | 1 |
Data from ChEMBL 36 via Core Engine