Compound Detail
CHEMBL453992
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Basic Information
| ChEMBL ID | CHEMBL453992 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHNJKCCCPKYZQG-VGOFMYFVSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
244.2
MW (Da)
1.65
ALogP
4
HBA
1
HBD
71.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.7 | 4.55 | 20000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 20000.0 | nM | 4.7 | Antioxidant activity assessed as xanthin/xanthin oxidase superoxide scavengeing ... | 20576329 |
| NON-PROTEIN TARGET | IC50 | = | 40210.0 | nM | 4.4 | Antiinflammatory activity in human neutrophils assessed as inhibition of respira... | 20576329 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20576329 | 10.1016/j.ejmech.2010.05.065 | NON-PROTEIN TARGET | 2 |
| 19329330 | 10.1016/j.bmc.2009.03.020 | Thymidine phosphorylase | 1 |
Data from ChEMBL 36 via Core Engine