Compound Detail
CHEMBL4094168
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CC(C)(C)[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
Basic Information
| ChEMBL ID | CHEMBL4094168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXBQBFUOLVFLIH-XNMCCTNNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
697.9
MW (Da)
4.51
ALogP
7
HBA
6
HBD
179.2
PSA (Ų)
0.04
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transmembrane protease serine 6 CHEMBL1795139 | Ki | 6.25 | 6.25 | 560.0 | 1 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transmembrane protease serine 6 | Ki | = | 560.0 | nM | 6.25 | Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed ... | 28219045 |
| Suppressor of tumorigenicity 14 protein | Ki | = | 15000.0 | nM | 4.82 | Inhibition of recombinant human matriptase (596 to 855 residues) expressed in Es... | 28219045 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28219045 | 10.1016/j.ejmech.2017.02.006 | Transmembrane protease serine 6 | 1 |
| 28219045 | 10.1016/j.ejmech.2017.02.006 | Suppressor of tumorigenicity 14 protein | 1 |
| 28219045 | 10.1016/j.ejmech.2017.02.006 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine