Compound Detail
CHEMBL2023529
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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NCc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)[C@H](O)[C@H](C)O1
Basic Information
| ChEMBL ID | CHEMBL2023529 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXDNSJMGYHOEPI-NCPLOYRMSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
827.9
MW (Da)
3.57
ALogP
16
HBA
7
HBD
251.9
PSA (Ų)
0.03
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase (HDAC1 and HDAC2) CHEMBL2111429 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.15 | 6.15 | 710.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 5.54 | 5.54 | 2920.0 | 1 |
| SK-MES-1 CHEMBL614923 | IC50 | 5.48 | 5.48 | 3310.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.97 | 4.97 | 10600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase (HDAC1 and HDAC2) | IC50 | = | 0.9 | nM | 9.05 | Inhibition of HDAC1/2 in human HeLa cell nuclear extract using Fluor de Lys as s... | 22260166 |
| Histone deacetylase 1 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of HDAC1 in human HeLa cell nuclear extract using Fluor de Lys as sub... | 22260166 |
| Histone deacetylase 6 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of HDAC6 in human HeLa cell nuclear extract using Fluor de Lys as sub... | 22260166 |
| Histone deacetylase 8 | IC50 | = | 710.0 | nM | 6.15 | Inhibition of HDAC8 in human HeLa cell nuclear extract using Fluor de Lys as sub... | 22260166 |
| DU-145 | IC50 | = | 2920.0 | nM | 5.54 | Antiproliferative activity against human DU145 cells after 72 hrs by MTS assay | 22260166 |
| SK-MES-1 | IC50 | = | 3310.0 | nM | 5.48 | Antiproliferative activity against human SKMES1 cells after 72 hrs by MTS assay | 22260166 |
| MCF7 | IC50 | = | 10600.0 | nM | 4.97 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTS assay | 22260166 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22260166 | 10.1021/jm200799p | Histone deacetylase 8 | 2 |
| 22260166 | 10.1021/jm200799p | Histone deacetylase 6 | 2 |
| 22260166 | 10.1021/jm200799p | Histone deacetylase 1 | 2 |
| 22260166 | 10.1021/jm200799p | Histone deacetylase (HDAC1 and HDAC2) | 2 |
| 22260166 | 10.1021/jm200799p | MCF7 | 1 |
| 22260166 | 10.1021/jm200799p | SK-MES-1 | 1 |
| 22260166 | 10.1021/jm200799p | DU-145 | 1 |
| 22260166 | 10.1021/jm200799p | DNA topoisomerase 2-alpha | 1 |
Data from ChEMBL 36 via Core Engine