Compound Detail
CHEMBL1214763
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CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
Basic Information
| ChEMBL ID | CHEMBL1214763 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGZSTYPWLYTVAD-ABGCUVEISA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
966.2
MW (Da)
6.53
ALogP
16
HBA
3
HBD
216.5
PSA (Ų)
0.05
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.66 | 7.66 | 21.9 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 6.68 | 6.68 | 208.2 | 1 |
| Histone deacetylase CHEMBL5541 | IC50 | 6.52 | 6.52 | 304.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.08 | 6.08 | 825.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.49 | 5.49 | 3203.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 21.9 | nM | 7.66 | Selectivity ratio IC50 for HDAC8 to IC50 for HDAC in human HeLa cells nuclear ex... | 20669972 |
| Histone deacetylase | IC50 | = | 208.2 | nM | 6.68 | Inhibition of HDAC in human HeLa cell nuclear extracts | 20669972 |
| Histone deacetylase | IC50 | = | 304.0 | nM | 6.52 | Inhibition of Plasmodium falciparum HDAC1 | 20669972 |
| Histone deacetylase 8 | IC50 | = | 825.0 | nM | 6.08 | Inhibition of HDAC8 | 20669972 |
| Histone deacetylase 6 | IC50 | = | 3203.1 | nM | 5.49 | Inhibition of HDAC6 | 20669972 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20669972 | 10.1021/jm100507q | Unchecked | 4 |
| 20669972 | 10.1021/jm100507q | Histone deacetylase | 2 |
| 20669972 | 10.1021/jm100507q | Leishmania donovani | 2 |
| 20669972 | 10.1021/jm100507q | Plasmodium falciparum | 2 |
| 20669972 | 10.1021/jm100507q | Histone deacetylase 8 | 1 |
| 20669972 | 10.1021/jm100507q | Histone deacetylase 6 | 1 |
| 20669972 | 10.1021/jm100507q | DU-145 | 1 |
| 20669972 | 10.1021/jm100507q | A549 | 1 |
| 20669972 | 10.1021/jm100507q | MCF7 | 1 |
| 20669972 | 10.1021/jm100507q | ADMET | 1 |
| 20669972 | 10.1021/jm100507q | Vero | 1 |
Data from ChEMBL 36 via Core Engine