Compound Detail
CHEMBL4572459
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc2nc(N3CCN(C(=O)CCCCCCC(=O)NO)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL4572459 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XASNFRYFNJAIQT-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
633.8
MW (Da)
4.22
ALogP
10
HBA
3
HBD
132.4
PSA (Ų)
0.13
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.16
IC50 2 meas. best 7.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.45 | 7.45 | 35.5 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.51 | 5.51 | 3080.0 | 1 |
| MDA-MB-231 CHEMBL400 | EC50 | 5.16 | 5.16 | 7000.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 5.11 | 5.11 | 7700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 35.5 | nM | 7.45 | Inhibition of human HDAC6 using Arg-His-Lys-Lys (Ac) as substrate incubated for ... | 31627059 |
| Histone deacetylase 1 | IC50 | = | 3080.0 | nM | 5.51 | Inhibition of human HDAC1 using Arg-His-Lys-Lys (Ac) as substrate incubated for ... | 31627059 |
| MDA-MB-231 | EC50 | = | 7000.0 | nM | 5.16 | Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... | 31627059 |
| MCF7 | EC50 | = | 7700.0 | nM | 5.11 | Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... | 31627059 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31627059 | 10.1016/j.ejmech.2019.111755 | Unchecked | 1 |
| 31627059 | 10.1016/j.ejmech.2019.111755 | Histone deacetylase 6 | 1 |
| 31627059 | 10.1016/j.ejmech.2019.111755 | Histone deacetylase 1 | 1 |
| 31627059 | 10.1016/j.ejmech.2019.111755 | MCF7 | 1 |
| 31627059 | 10.1016/j.ejmech.2019.111755 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine