Compound Detail
CHEMBL3642924
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CC(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1
Basic Information
| ChEMBL ID | CHEMBL3642924 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNTBEYIBOAUAAQ-INSVYWFGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
1.79
ALogP
7
HBA
5
HBD
193.0
PSA (Ų)
0.14
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease 1 CHEMBL209 | Ki | 9.92 | 9.92 | 0.1 | 1 |
| Enteropeptidase CHEMBL1741195 | Ki | 9.46 | 9.46 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease 1 | Ki | = | 0.12 | nM | 9.92 | Inhibition Assay: Inhibition assay using human trysin. | - |
| Enteropeptidase | Ki | = | 0.35 | nM | 9.46 | Inhibition Assay: Inhibition assay using human enteropeptidase. | - |
Data from ChEMBL 36 via Core Engine