Compound Detail
CHEMBL502331
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COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCCn1cncn1
Basic Information
| ChEMBL ID | CHEMBL502331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXXALIOZTNGKSD-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
592.6
MW (Da)
5.59
ALogP
10
HBA
0
HBD
106.2
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.54
Ki 1 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Hepatocyte growth factor receptor CHEMBL3717 | Ki | 7.54 | 7.54 | 29.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatocyte growth factor receptor | IC50 | = | 29.0 | nM | 7.54 | Inhibition of human c-MET | 21641696 |
| Hepatocyte growth factor receptor | Ki | = | 29.0 | nM | 7.54 | Inhibition of cMet by HTRF assay | 18763753 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18763753 | 10.1021/jm8006189 | Hepatocyte growth factor receptor | 1 |
| 21641696 | 10.1016/j.ejmech.2011.05.031 | Hepatocyte growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine