Compound Detail
CHEMBL554319
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CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCC1c2ccccc2-c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL554319 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFPQZPPUQXPSFF-WOGQQFDQSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
612.7
MW (Da)
6.58
ALogP
5
HBA
2
HBD
93.7
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 9.68 | 9.68 | 0.2 | 1 |
| HepG2 CHEMBL395 | IC50 | 9.55 | 9.55 | 0.3 | 1 |
| A549 CHEMBL392 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Ca9-22 CHEMBL1075404 | IC50 | 8.65 | 8.65 | 2.3 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.51 | 7.51 | 30.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 0.209 | nM | 9.68 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay | 20334960 |
| HepG2 | IC50 | = | 0.283 | nM | 9.55 | Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay | 20334960 |
| A549 | IC50 | = | 1.19 | nM | 8.92 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 20334960 |
| Ca9-22 | IC50 | = | 2.26 | nM | 8.65 | Cytotoxicity against human Ca9-22 cells after 72 hrs by MTT assay | 20334960 |
| MCF7 | IC50 | = | 30.7 | nM | 7.51 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 20334960 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19110343 | 10.1016/j.ejmech.2008.11.008 | NON-PROTEIN TARGET | 2 |
| 20334960 | 10.1016/j.ejmech.2010.02.035 | HepG2 | 1 |
| 20334960 | 10.1016/j.ejmech.2010.02.035 | NON-PROTEIN TARGET | 1 |
| 20334960 | 10.1016/j.ejmech.2010.02.035 | MCF7 | 1 |
| 20334960 | 10.1016/j.ejmech.2010.02.035 | A549 | 1 |
| 20334960 | 10.1016/j.ejmech.2010.02.035 | Ca9-22 | 1 |
| 20334960 | 10.1016/j.ejmech.2010.02.035 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine