Compound Detail
CHEMBL1779065
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O=C(CCCCCC(=O)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
Basic Information
| ChEMBL ID | CHEMBL1779065 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHOLQPRRMXHCGB-JTZQCBLNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
542.5
MW (Da)
2.51
ALogP
12
HBA
2
HBD
206.1
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatocyte growth factor receptor | IC50 | = | 780.0 | nM | 6.11 | Inhibition of purified c-Met using poly(glu,tyr) as substrate after 60 mins by E... | 21561768 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21561768 | 10.1016/j.bmcl.2011.04.064 | Hepatocyte growth factor receptor | 2 |
| 28787156 | 10.1021/acs.jmedchem.7b00794 | Protein smoothened | 2 |
Data from ChEMBL 36 via Core Engine