Compound Detail
CHEMBL3586059
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
CC(C)(C)C(=O)Nc1ccc(-c2ccc(NC(=O)Nc3ccc(Br)cc3OC(F)(F)F)cc2)cn1
Basic Information
| ChEMBL ID | CHEMBL3586059 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HRBRMUCDGKBUED-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
551.4
MW (Da)
7.04
ALogP
4
HBA
3
HBD
92.3
PSA (Ų)
0.32
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SMMC-7721 CHEMBL613831 | IC50 | 5.74 | 5.74 | 1820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SMMC-7721 | IC50 | = | 1820.0 | nM | 5.74 | Cytotoxicity against human SMMC7721 cells assessed as growth inhibition after 48... | 25982075 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25982075 | 10.1016/j.bmc.2015.04.071 | Vascular endothelial growth factor receptor 2 | 1 |
| 25982075 | 10.1016/j.bmc.2015.04.071 | A549 | 1 |
| 25982075 | 10.1016/j.bmc.2015.04.071 | SMMC-7721 | 1 |
Data from ChEMBL 36 via Core Engine