Compound Detail
CHEMBL3823604
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Basic Information
| ChEMBL ID | CHEMBL3823604 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBAIWBZNZXLNSZ-BOPFTXTBSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
375.4
MW (Da)
3.34
ALogP
7
HBA
1
HBD
100.3
PSA (Ų)
0.23
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.14
EC50 3 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aorta CHEMBL613606 | EC50 | 8.66 | 7.915 | 2.2 | 2 |
| No relevant target CHEMBL2362975 | IC50 | 4.14 | 4.14 | 72100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aorta | EC50 | = | 2.188 | nM | 8.66 | Potentiation of SNP-induced vasorelaxant activity in Sprague-Dawley rat endothel... | 27162124 |
| Aorta | EC50 | = | 67.61 | nM | 7.17 | Vasoprotective activity against oxidative stress-induced impairment of ACh-stimu... | 27162124 |
| No relevant target | IC50 | = | 72100.0 | nM | 4.14 | Antioxidant activity assessed as inhibition of allopurinol-xanthine oxidase syst... | 27162124 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27162124 | 10.1016/j.ejmech.2016.04.067 | Aorta | 9 |
| 27162124 | 10.1016/j.ejmech.2016.04.067 | A549 | 4 |
| 27162124 | 10.1016/j.ejmech.2016.04.067 | No relevant target | 3 |
| 27162124 | 10.1016/j.ejmech.2016.04.067 | ADMET | 3 |
| 27162124 | 10.1016/j.ejmech.2016.04.067 | Xanthine dehydrogenase/oxidase | 1 |
Data from ChEMBL 36 via Core Engine