Compound Detail
CHEMBL3633272
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COc1ccc(C(=O)OCCN(C)C)cc1NC(=O)Nc1cc(-c2cncnc2)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL3633272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBEUTRANOFJFIG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
503.5
MW (Da)
4.53
ALogP
7
HBA
2
HBD
105.7
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.86 | 5.86 | 1390.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.78 | 5.78 | 1660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1390.0 | nM | 5.86 | Antiproliferative activity against human SMMC7721 cells assessed as cell growth ... | 26342134 |
| A549 | IC50 | = | 1660.0 | nM | 5.78 | Antiproliferative activity against human A549 cells assessed as cell growth inhi... | 26342134 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26342134 | 10.1016/j.ejmech.2015.08.045 | A549 | 1 |
| 26342134 | 10.1016/j.ejmech.2015.08.045 | Vascular endothelial growth factor receptor 2 | 1 |
| 26342134 | 10.1016/j.ejmech.2015.08.045 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine