Compound Detail
CHEMBL3644948
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COc1ccc(/C=C(/C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2ccc(C)cc2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL3644948 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEAXYLKXZYDTTP-NLRVBDNBSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
521.6
MW (Da)
5.70
ALogP
5
HBA
3
HBD
102.7
PSA (Ų)
0.15
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL4001 | IC50 | 7.24 | 5.855 | 57.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 57.0 | nM | 7.24 | HDAC Inhbition Assay: Assay was done in 96-well black microplate and total volum... | - |
| Histone deacetylase 1 | IC50 | = | 34000.0 | nM | 4.47 | HDAC Inhbition Assay: Assay was done in 96-well black microplate and total volum... | - |
Data from ChEMBL 36 via Core Engine