Compound Detail
CHEMBL1165737
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)Cc1ccccc1)OCC1c2ccccc2-c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL1165737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZAHZPIJEVUKLOA-HPMVVLTCSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
559.7
MW (Da)
5.34
ALogP
4
HBA
4
HBD
103.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 9.78 | 9.78 | 0.2 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.01 | 9.01 | 1.0 | 1 |
| Ca9-22 CHEMBL1075404 | IC50 | 8.88 | 8.88 | 1.3 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.84 | 8.84 | 1.4 | 1 |
| HepG2 CHEMBL395 | IC50 | 8.78 | 8.78 | 1.6 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 0.167 | nM | 9.78 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 20334960 |
| NON-PROTEIN TARGET | IC50 | = | 0.97 | nM | 9.01 | Cytotoxicity against human Hep3B cells after 72 hrs by MTT assay | 20334960 |
| Ca9-22 | IC50 | = | 1.32 | nM | 8.88 | Cytotoxicity against human Ca9-22 cells after 72 hrs by MTT assay | 20334960 |
| MCF7 | IC50 | = | 1.45 | nM | 8.84 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 20334960 |
| HepG2 | IC50 | = | 1.65 | nM | 8.78 | Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay | 20334960 |
| MDA-MB-231 | IC50 | = | 2.59 | nM | 8.59 | Cytotoxicity against human MDA-MB-231 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