Compound Detail
CHEMBL3828337
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COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C(C)C)c3n2)cn1
Basic Information
| ChEMBL ID | CHEMBL3828337 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPTFICRJKMSGCC-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
534.6
MW (Da)
1.86
ALogP
13
HBA
2
HBD
156.5
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 62.0 | nM | 7.21 | Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 exp... | 27186676 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27186676 | 10.1021/acs.jmedchem.6b00579 | Histone deacetylase 1 | 1 |
| 27186676 | 10.1021/acs.jmedchem.6b00579 | PI3-kinase p110-alpha/p85-alpha | 1 |
Data from ChEMBL 36 via Core Engine