Compound Detail
CHEMBL3356601
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CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
Basic Information
| ChEMBL ID | CHEMBL3356601 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | GWIRLHLNQLEUAV-MLCQCVOFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
645.8
MW (Da)
-1.09
ALogP
10
HBA
9
HBD
254.5
PSA (Ų)
0.04
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Serine protease hepsin CHEMBL2079849 | Ki | 8.07 | 8.07 | 8.5 | 1 |
| Hepatocyte growth factor activator CHEMBL3351190 | Ki | 7.24 | 7.24 | 57.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein | Ki | = | 3.0 | nM | 8.52 | Inhibition of matriptase (unknown origin) using Boc-QAR-AMC as substrate by fluo... | 25408834 |
| Serine protease hepsin | Ki | = | 8.5 | nM | 8.07 | Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate... | 25408834 |
| Hepatocyte growth factor activator | Ki | = | 57.0 | nM | 7.24 | Inhibition of recombinant HGFA (unknown origin) using Boc-QLR-AMC as substrate b... | 25408834 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25408834 | 10.1021/ml500254r | Hepatocyte growth factor activator | 1 |
| 25408834 | 10.1021/ml500254r | Suppressor of tumorigenicity 14 protein | 1 |
| 25408834 | 10.1021/ml500254r | Serine protease hepsin | 1 |
Data from ChEMBL 36 via Core Engine