Compound Detail
CHEMBL4438378
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O=C(CCCCCCC(=O)Nc1ccc(Nc2nc(NC3CCN(Cc4ccccc4)CC3)c3sccc3n2)cc1)NO
Basic Information
| ChEMBL ID | CHEMBL4438378 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PABUBUHCFAQDCC-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
601.8
MW (Da)
6.30
ALogP
9
HBA
5
HBD
131.5
PSA (Ų)
0.06
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.54
IC50 2 meas. best 8.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.63 | 6.63 | 233.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 5.54 | 5.54 | 2900.0 | 1 |
| MDA-MB-231 CHEMBL400 | EC50 | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 5.9 | nM | 8.23 | Inhibition of human HDAC6 using Arg-His-Lys-Lys (Ac) as substrate incubated for ... | 31627059 |
| Histone deacetylase 1 | IC50 | = | 233.0 | nM | 6.63 | Inhibition of human HDAC1 using Arg-His-Lys-Lys (Ac) as substrate incubated for ... | 31627059 |
| MCF7 | EC50 | = | 2900.0 | nM | 5.54 | Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... | 31627059 |
| MDA-MB-231 | EC50 | = | 2900.0 | nM | 5.54 | Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... | 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