Compound Detail
CHEMBL552149
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CC(=O)OC[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
Basic Information
| ChEMBL ID | CHEMBL552149 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGCIDDDZVPWPCS-BTYSJIOQSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
4.84
ALogP
5
HBA
2
HBD
93.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Ca9-22 CHEMBL1075404 | IC50 | 9.19 | 9.19 | 0.6 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 9.18 | 9.18 | 0.7 | 1 |
| A549 CHEMBL392 | IC50 | 9.13 | 9.13 | 0.7 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 7.69 | 7.69 | 20.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 0.301 | nM | 9.52 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 20334960 |
| Ca9-22 | IC50 | = | 0.64 | nM | 9.19 | Cytotoxicity against human Ca9-22 cells after 72 hrs by MTT assay | 20334960 |
| MDA-MB-231 | IC50 | = | 0.66 | nM | 9.18 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay | 20334960 |
| A549 | IC50 | = | 0.74 | nM | 9.13 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 20334960 |
| NON-PROTEIN TARGET | IC50 | = | 3.03 | nM | 8.52 | Cytotoxicity against human Hep3B cells after 72 hrs by MTT assay | 20334960 |
| HepG2 | IC50 | = | 20.3 | nM | 7.69 | Cytotoxicity against human HepG2 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