Compound Detail
CHEMBL1163252
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O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](COC(=O)c1ccccc1)Cc1ccccc1)OCC1c2ccccc2-c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL1163252 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNTZROCDSQUMRA-WOGQQFDQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
624.7
MW (Da)
6.72
ALogP
5
HBA
2
HBD
93.7
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 8.53 | 8.53 | 3.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 2.98 | nM | 8.53 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 20334960 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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