Compound Detail
CHEMBL1164311
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O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](COC(=O)c1ccccc1)Cc1ccccc1)OCC1c2ccccc2-c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL1164311 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXXCKDUMCAQZOG-WLFXDIPCSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
640.7
MW (Da)
6.43
ALogP
6
HBA
3
HBD
114.0
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 10.24 | 10.24 | 0.1 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 10.15 | 10.15 | 0.1 | 1 |
| Ca9-22 CHEMBL1075404 | IC50 | 9.19 | 9.19 | 0.6 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.01 | 8.01 | 9.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 0.058 | nM | 10.24 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 20334960 |
| NON-PROTEIN TARGET | IC50 | = | 0.07 | nM | 10.15 | Cytotoxicity against human Hep3B 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 | = | 2.42 | nM | 8.62 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay | 20334960 |
| MCF7 | IC50 | = | 9.7 | nM | 8.01 | Cytotoxicity against human MCF7 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