Compound Detail
CHEMBL3915122
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N=C(N)c1ccc(OC(=O)c2cc3c(s2)CN(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC3)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL3915122 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMHVCSSJGIEZFT-LBPRGKRZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
478.5
MW (Da)
1.39
ALogP
7
HBA
5
HBD
183.1
PSA (Ų)
0.17
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enteropeptidase CHEMBL1741195 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 9.62 | 9.62 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enteropeptidase | Ki | = | 0.2 | nM | 9.7 | Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL)... | - |
| Serine protease 1 | Ki | = | 0.24 | nM | 9.62 | Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL)... | - |
Data from ChEMBL 36 via Core Engine