Compound Detail
CHEMBL3667880
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N=C(N)c1ccc(OC(=O)c2ccc(CC3(C(=O)N[C@@H](CC(=O)O)C(=O)O)CCCC3)s2)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL3667880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXDKJHJAMFQXBA-HNNXBMFYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
505.5
MW (Da)
2.54
ALogP
7
HBA
5
HBD
179.9
PSA (Ų)
0.14
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enteropeptidase CHEMBL1741195 | Ki | 9.14 | 9.14 | 0.7 | 3 |
| Serine protease 1 CHEMBL209 | Ki | 8.39 | 8.39 | 4.1 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enteropeptidase | Ki | = | 0.73 | nM | 9.14 | Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL)... | - |
| Enteropeptidase | Ki | = | 0.73 | nM | 9.14 | Enteropeptidase Inhibition Assay: Using a 96 well plate (#3915, Costar), a test ... | - |
| Enteropeptidase | Ki | = | 0.73 | nM | 9.14 | Inhibitory Activity Assay: Using a 96 well plate (#3915, Costar), a test compoun... | - |
| Serine protease 1 | Ki | = | 4.1 | nM | 8.39 | Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound (25 μL)... | - |
| Serine protease 1 | Ki | = | 4.1 | nM | 8.39 | Trypsin Inhibition Assay: Using a 96 well plate (#3915, Costar), a test compound... | - |
| Serine protease 1 | Ki | = | 4.1 | nM | 8.39 | Inhibitory Activity Assay: Using a 96 well plate (#3915, Costar), a test compoun... | - |
Data from ChEMBL 36 via Core Engine