Compound Detail
CHEMBL4562668
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C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
Basic Information
| ChEMBL ID | CHEMBL4562668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFZNRMYFECIHSP-BVZFJXPGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
584.7
MW (Da)
4.15
ALogP
7
HBA
5
HBD
159.3
PSA (Ų)
0.08
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 9.44 | 9.44 | 0.4 | 1 |
| Serine protease hepsin CHEMBL2079849 | Ki | 6.62 | 6.62 | 240.0 | 1 |
| Hepatocyte growth factor activator CHEMBL3351190 | Ki | 5.1 | 5.1 | 7984.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein | Ki | = | 0.36 | nM | 9.44 | Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic doma... | 30571119 |
| Serine protease hepsin | Ki | = | 240.0 | nM | 6.62 | Inhibition of recombinant human C-terminal His10-tagged hepsin catalytic domain ... | 30571119 |
| Hepatocyte growth factor activator | Ki | = | 7984.0 | nM | 5.1 | Inhibition of HGFA catalytic domain (unknown origin) preincubated for 30 mins fo... | 30571119 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30571119 | 10.1021/acs.jmedchem.8b01536 | Serine protease hepsin | 1 |
| 30571119 | 10.1021/acs.jmedchem.8b01536 | Suppressor of tumorigenicity 14 protein | 1 |
| 30571119 | 10.1021/acs.jmedchem.8b01536 | Hepatocyte growth factor activator | 1 |
| 30571119 | 10.1021/acs.jmedchem.8b01536 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine