Compound Detail
CHEMBL1796380
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O=C1O/C(=C\Cn2c(=O)[nH]c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL1796380 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITGJVFFZQYXZFE-BOPFTXTBSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
449.4
MW (Da)
1.31
ALogP
8
HBA
2
HBD
132.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| WI-38 CHEMBL614391 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.75 | 4.75 | 17840.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 4.42 | 4.42 | 37940.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.35 | 4.35 | 44750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| WI-38 | IC50 | = | 10.0 | nM | 8.0 | Cytotoxicity against human WI38 cells assessed as inhibition of cell proliferati... | 21524828 |
| MCF7 | IC50 | = | 17840.0 | nM | 4.75 | Cytostatic activity against human MCF7 cells assessed as inhibition of cell prol... | 21524828 |
| MIA PaCa-2 | IC50 | = | 37940.0 | nM | 4.42 | Cytostatic activity against human MIAPaCa2 cells assessed as inhibition of cell ... | 21524828 |
| HepG2 | IC50 | = | 44750.0 | nM | 4.35 | Cytostatic activity against human HepG2 cells assessed as inhibition of cell pro... | 21524828 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 21524828 | 10.1016/j.ejmech.2011.03.066 | MCF7 | 1 |
| 21524828 | 10.1016/j.ejmech.2011.03.066 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine