Compound Detail
CHEMBL1796212
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=C1O/C(=C\Cn2ccc(NC(=O)c3ccccc3)nc2=O)C(OCc2ccccc2)=C1OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL1796212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJPBIHLNXMEGCS-XYGWBWBKSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
535.6
MW (Da)
4.58
ALogP
8
HBA
1
HBD
108.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 5.7 | 5.7 | 1980.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.69 | 5.69 | 2030.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
| WI-38 CHEMBL614391 | IC50 | 5.07 | 5.07 | 8490.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 4.62 | 4.62 | 24240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 1980.0 | nM | 5.7 | Cytostatic activity against human HepG2 cells assessed as inhibition of cell pro... | 21524828 |
| MCF7 | IC50 | = | 2030.0 | nM | 5.69 | Cytostatic activity against human MCF7 cells assessed as inhibition of cell prol... | 21524828 |
| HeLa | IC50 | = | 7200.0 | nM | 5.14 | Cytostatic activity against human HeLa cells assessed as inhibition of cell prol... | 21524828 |
| WI-38 | IC50 | = | 8490.0 | nM | 5.07 | Cytotoxicity against human WI38 cells assessed as inhibition of cell proliferati... | 21524828 |
| MIA PaCa-2 | IC50 | = | 24240.0 | nM | 4.62 | Cytostatic activity against human MIAPaCa2 cells assessed as inhibition of cell ... | 21524828 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21524828 | 10.1016/j.ejmech.2011.03.066 | MCF7 | 17 |
| 21524828 | 10.1016/j.ejmech.2011.03.066 | HeLa | 17 |
| 21524828 | 10.1016/j.ejmech.2011.03.066 | WI-38 | 1 |
| 21524828 | 10.1016/j.ejmech.2011.03.066 | MIA PaCa-2 | 1 |
| 21524828 | 10.1016/j.ejmech.2011.03.066 | SW-620 | 1 |
| 21524828 | 10.1016/j.ejmech.2011.03.066 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine