Compound Detail
CHEMBL3933764
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O=C(Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
Basic Information
| ChEMBL ID | CHEMBL3933764 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPCGBOFMZYRHNQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
441.4
MW (Da)
5.62
ALogP
7
HBA
2
HBD
131.6
PSA (Ų)
0.27
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease hepsin CHEMBL2079849 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| Trypsin CHEMBL2366 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease hepsin | IC50 | = | 330.0 | nM | 6.48 | High-Throughput Screening Assay: To identify novel inhibitors of hepsin, the Che... | - |
| Trypsin | IC50 | = | 3500.0 | nM | 5.46 | High-Throughput Screening Assay: To identify novel inhibitors of hepsin, the Che... | - |
Data from ChEMBL 36 via Core Engine