Compound Detail
CHEMBL1165733
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O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CO)Cc1ccccc1)OCC1c2ccccc2-c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL1165733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVEQZJVZLIYLIF-UYHPJTEGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
570.7
MW (Da)
6.01
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ca9-22 CHEMBL1075404 | IC50 | 9.92 | 9.92 | 0.1 | 1 |
| HepG2 CHEMBL395 | IC50 | 9.24 | 9.24 | 0.6 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.81 | 8.81 | 1.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ca9-22 | IC50 | = | 0.121 | nM | 9.92 | Cytotoxicity against human Ca9-22 cells after 72 hrs by MTT assay | 20334960 |
| HepG2 | IC50 | = | 0.58 | nM | 9.24 | Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay | 20334960 |
| NON-PROTEIN TARGET | IC50 | = | 1.56 | nM | 8.81 | Cytotoxicity against human Hep3B 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