Compound Detail
CHEMBL4587327
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CC[C@H](NC(C)=O)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccc(C(=O)NC3CCNCC3)cc2s1
Basic Information
| ChEMBL ID | CHEMBL4587327 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMCZPBUBUPXIQM-VNNZRSTGSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
772.0
MW (Da)
0.38
ALogP
11
HBA
10
HBD
275.4
PSA (Ų)
0.04
QED
3
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease hepsin CHEMBL2079849 | Ki | 9.57 | 9.57 | 0.3 | 1 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Hepatocyte growth factor activator CHEMBL3351190 | Ki | 8.14 | 8.14 | 7.2 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 6.35 | 6.35 | 447.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.53 | 5.53 | 2948.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease hepsin | Ki | = | 0.27 | nM | 9.57 | Inhibition of recombinant human hepsin preincubated for 30 mins followed by Boc-... | 30904782 |
| Suppressor of tumorigenicity 14 protein | Ki | = | 1.3 | nM | 8.89 | Inhibition of recombinant human matriptase preincubated for 30 mins followed by ... | 30904782 |
| Hepatocyte growth factor activator | Ki | = | 7.2 | nM | 8.14 | Inhibition of recombinant HGFA serine protease domain (unknown origin) preincuba... | 30904782 |
| Coagulation factor X | Ki | = | 447.0 | nM | 6.35 | Inhibition of recombinant factor 10a (unknown origin) preincubated for 30 mins f... | 30904782 |
| Prothrombin | Ki | = | 2948.0 | nM | 5.53 | Inhibition of recombinant thrombin (unknown origin) preincubated for 30 mins fol... | 30904782 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30904782 | 10.1016/j.ejmech.2019.03.024 | Hepatocyte growth factor activator | 1 |
| 30904782 | 10.1016/j.ejmech.2019.03.024 | Suppressor of tumorigenicity 14 protein | 1 |
| 30904782 | 10.1016/j.ejmech.2019.03.024 | Serine protease hepsin | 1 |
| 30904782 | 10.1016/j.ejmech.2019.03.024 | Prothrombin | 1 |
| 30904782 | 10.1016/j.ejmech.2019.03.024 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine