Compound Detail
CHEMBL3672887
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CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)Nc1cc(C(=O)O)ccc1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3672887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTAGTBZSDPMYPZ-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
527.5
MW (Da)
3.99
ALogP
7
HBA
5
HBD
179.9
PSA (Ų)
0.12
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enteropeptidase CHEMBL1741195 | Ki | 9.41 | 9.41 | 0.4 | 3 |
| Serine protease 1 CHEMBL209 | Ki | 8.43 | 8.43 | 3.7 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enteropeptidase | Ki | = | 0.39 | nM | 9.41 | Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL)... | - |
| Enteropeptidase | Ki | = | 0.39 | nM | 9.41 | Enteropeptidase Inhibition Assay: Using a 96 well plate (#3915, Costar), a test ... | - |
| Enteropeptidase | Ki | = | 0.39 | nM | 9.41 | Inhibitory Activity Assay: Using a 96 well plate (#3915, Costar), a test compoun... | - |
| Serine protease 1 | Ki | = | 3.72 | nM | 8.43 | Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL)... | - |
| Serine protease 1 | Ki | = | 3.72 | nM | 8.43 | Trypsin Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound... | - |
| Serine protease 1 | Ki | = | 3.72 | nM | 8.43 | Inhibitory Activity Assay: Using a 96 well plate (#3915, Costar), a test compoun... | - |
Data from ChEMBL 36 via Core Engine