Compound Detail
CHEMBL3600648
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COc1ccc(O)c(/C=N/NC(=O)c2ccc(/C=C3/C(=O)Nc4ccc(Cl)cc43)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL3600648 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNXYBELLVJBLLJ-HXEVDWITSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
447.9
MW (Da)
4.31
ALogP
5
HBA
3
HBD
100.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urease CHEMBL4161 | IC50 | 4.09 | 4.09 | 82000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urease | IC50 | = | 82000.0 | nM | 4.09 | Inhibition of jack bean urease using urea as substrate assessed as ammonia produ... | 26077497 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26077497 | 10.1016/j.bmcl.2015.05.069 | Urease | 1 |
Data from ChEMBL 36 via Core Engine