Compound Detail
CHEMBL4461884
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COc1cc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc(NC3CCN(Cc4ccccc4Cl)CC3)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL4461884 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNKUATJYYMIQKL-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
690.2
MW (Da)
6.91
ALogP
10
HBA
5
HBD
150.0
PSA (Ų)
0.05
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.04
EC50 2 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.04 | 8.04 | 9.1 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 7.02 | 6.665 | 96.0 | 2 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.47 | 5.47 | 3370.0 | 1 |
| MDA-MB-231 CHEMBL400 | EC50 | 5.39 | 5.39 | 4100.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 5.31 | 5.31 | 4900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 9.09 | nM | 8.04 | Inhibition of human HDAC6 using Arg-His-Lys-Lys (Ac) as substrate incubated for ... | 31627059 |
| Plasmodium falciparum | IC50 | = | 96.0 | nM | 7.02 | Antimalarial activity against ring stage Plasmodium falciparum 3D7 incubated for... | 31627059 |
| Plasmodium falciparum | IC50 | = | 489.0 | nM | 6.31 | Antimalarial activity against ring stage Plasmodium falciparum K1 incubated for ... | 31627059 |
| Histone deacetylase 1 | IC50 | = | 3370.0 | nM | 5.47 | Inhibition of human HDAC1 using Arg-His-Lys-Lys (Ac) as substrate incubated for ... | 31627059 |
| MDA-MB-231 | EC50 | = | 4100.0 | nM | 5.39 | Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... | 31627059 |
| MCF7 | EC50 | = | 4900.0 | nM | 5.31 | 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 | 4 |
| 31627059 | 10.1016/j.ejmech.2019.111755 | Plasmodium falciparum | 2 |
| 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