Compound Detail
CHEMBL4103740
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CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
Basic Information
| ChEMBL ID | CHEMBL4103740 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMJFPKKWFFRADK-QYDYLWNGSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
701.9
MW (Da)
3.14
ALogP
9
HBA
8
HBD
219.6
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 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transmembrane protease serine 6 CHEMBL1795139 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 7.47 | 7.47 | 34.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.4 | hr | Homo sapiens |
| T1/2 | 0.04 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transmembrane protease serine 6 | Ki | = | 1.2 | nM | 8.92 | Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed ... | 28219045 |
| Suppressor of tumorigenicity 14 protein | Ki | = | 34.0 | nM | 7.47 | 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 | 2 |
| 28219045 | 10.1016/j.ejmech.2017.02.006 | Suppressor of tumorigenicity 14 protein | 2 |
| 28219045 | 10.1016/j.ejmech.2017.02.006 | Unchecked | 1 |
| 28219045 | 10.1016/j.ejmech.2017.02.006 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine