Compound Detail
CHEMBL3642936
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N=C(N)c1ccc(OC(=O)c2ccc(-c3cccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c3)o2)cc1
Basic Information
| ChEMBL ID | CHEMBL3642936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHMVMZSRXLKIHQ-INIZCTEOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
465.4
MW (Da)
2.11
ALogP
7
HBA
5
HBD
193.0
PSA (Ų)
0.14
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease 1 CHEMBL209 | Ki | 10.27 | 10.27 | 0.1 | 1 |
| Enteropeptidase CHEMBL1741195 | Ki | 8.8 | 8.8 | 1.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease 1 | Ki | = | 0.054 | nM | 10.27 | Inhibition Assay: Inhibition assay using human trysin. | - |
| Enteropeptidase | Ki | = | 1.6 | nM | 8.8 | Inhibition Assay: Inhibition assay using human enteropeptidase. | - |
Data from ChEMBL 36 via Core Engine