Compound Detail
CHEMBL3944540
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N=C(N)c1ccc2cc(OC(=O)c3ccc(CN4CCC[C@@H]4C(=O)N[C@@H](CS(=O)(=O)O)C(=O)O)o3)ccc2c1
Basic Information
| ChEMBL ID | CHEMBL3944540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUFFEXHLLOWDJE-VQTJNVASSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
1.36
ALogP
9
HBA
5
HBD
213.3
PSA (Ų)
0.08
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease 1 CHEMBL209 | Ki | 10.1 | 10.1 | 0.1 | 1 |
| Enteropeptidase CHEMBL1741195 | Ki | 9.17 | 9.17 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease 1 | Ki | = | 0.08 | nM | 10.1 | Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL)... | - |
| Enteropeptidase | Ki | = | 0.67 | nM | 9.17 | Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL)... | - |
Data from ChEMBL 36 via Core Engine