Compound Detail
CHEMBL4444554
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COc1cc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL4444554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WEPAKBVXIDUBTA-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
655.8
MW (Da)
6.25
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 3 meas. best 6.7
EC50 2 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.7 | 6.38 | 200.0 | 2 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.99 | 5.99 | 1030.0 | 1 |
| MDA-MB-231 CHEMBL400 | EC50 | 5.29 | 5.29 | 5100.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 200.0 | nM | 6.7 | Antimalarial activity against ring stage Plasmodium falciparum 3D7 incubated for... | 31627059 |
| Plasmodium falciparum | IC50 | = | 878.0 | nM | 6.06 | Antimalarial activity against ring stage Plasmodium falciparum K1 incubated for ... | 31627059 |
| Histone deacetylase 1 | IC50 | = | 1030.0 | nM | 5.99 | Inhibition of human HDAC1 using Arg-His-Lys-Lys (Ac) as substrate incubated for ... | 31627059 |
| MDA-MB-231 | EC50 | = | 5100.0 | nM | 5.29 | Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... | 31627059 |
| MCF7 | EC50 | = | 12000.0 | nM | 4.92 | 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 | Histone deacetylase 6 | 2 |
| 31627059 | 10.1016/j.ejmech.2019.111755 | Plasmodium falciparum | 2 |
| 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