Compound Detail
CHEMBL593513
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Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(Cl)ccc1OCCn1c([N+](=O)[O-])cnc1C
Basic Information
| ChEMBL ID | CHEMBL593513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOHUDUZHOZGJQO-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
478.9
MW (Da)
3.10
ALogP
11
HBA
0
HBD
157.4
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urease subunit alpha/Urease subunit beta CHEMBL3885651 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urease subunit alpha/Urease subunit beta | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of Helicobacter pylori ATCC 43504 urease assessed as ammonia producti... | 19804978 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19804978 | 10.1016/j.bmc.2009.09.018 | Urease subunit alpha/Urease subunit beta | 2 |
Data from ChEMBL 36 via Core Engine