Compound Detail
CHEMBL538182
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CC(=O)OC[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL538182 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJAHSPZEGNULCK-NYFMKLKXSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
578.7
MW (Da)
5.13
ALogP
6
HBA
3
HBD
114.0
PSA (Ų)
0.21
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ca9-22 CHEMBL1075404 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| HepG2 CHEMBL395 | IC50 | 8.73 | 8.73 | 1.9 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.52 | 6.855 | 3.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ca9-22 | IC50 | = | 1.28 | nM | 8.89 | Cytotoxicity against human Ca9-22 cells after 72 hrs by MTT assay | 20334960 |
| HepG2 | IC50 | = | 1.88 | nM | 8.73 | Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay | 20334960 |
| NON-PROTEIN TARGET | IC50 | = | 3.04 | nM | 8.52 | Cytotoxicity against human Hep3B cells after 72 hrs by MTT assay | 20334960 |
| NON-PROTEIN TARGET | IC50 | = | 6500.0 | nM | 5.19 | Antiinflammatory activity in fMLP/cytochalasin B-stimulated human neutrophils as... | 19110343 |
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