Compound Detail
CHEMBL3586065
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Basic Information
| ChEMBL ID | CHEMBL3586065 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXTIOFRZVKLGHD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
457.4
MW (Da)
6.68
ALogP
3
HBA
3
HBD
83.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.88 | 7.88 | 13.3 | 1 |
| SMMC-7721 CHEMBL613831 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.06 | 6.06 | 870.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 | IC50 | = | 13.26 | nM | 7.88 | Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay | 25982075 |
| SMMC-7721 | IC50 | = | 630.0 | nM | 6.2 | Cytotoxicity against human SMMC7721 cells assessed as growth inhibition after 48... | 25982075 |
| A549 | IC50 | = | 870.0 | nM | 6.06 | Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs... | 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