Compound Detail
CHEMBL5560415
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(=O)N[C@H]1Cc2ccc(cc2)OC/C=C\C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
Basic Information
| ChEMBL ID | CHEMBL5560415 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLIIZOMJAUACIT-BEJXXSQMSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
791.9
MW (Da)
3.01
ALogP
9
HBA
8
HBD
233.3
PSA (Ų)
0.03
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease hepsin CHEMBL2079849 | IC50 | 9.16 | 9.16 | 0.7 | 1 |
| Transmembrane protease serine 2 CHEMBL1795140 | IC50 | 9.01 | 9.01 | 1.0 | 1 |
| Hepatocyte growth factor activator CHEMBL3351190 | IC50 | 8.34 | 8.34 | 4.6 | 1 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | IC50 | 8.24 | 8.24 | 5.7 | 1 |
| Prothrombin CHEMBL204 | IC50 | 5.87 | 5.87 | 1360.0 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 4.7 | 4.7 | 19900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease hepsin | IC50 | = | 0.69 | nM | 9.16 | Inhibition of C-terminal 10-His tagged human recombinant hepsin (Arg45 to Leu417... | 38477709 |
| Transmembrane protease serine 2 | IC50 | = | 0.98 | nM | 9.01 | Inhibition of N-terminal 6His-tagged human recombinant TMPRSS2 (106 to 492 resid... | 38477709 |
| Hepatocyte growth factor activator | IC50 | = | 4.6 | nM | 8.34 | Inhibition of C-terminal 10-His tagged human recombinant HGFA (Gln36 to Ser655 r... | 38477709 |
| Suppressor of tumorigenicity 14 protein | IC50 | = | 5.7 | nM | 8.24 | Inhibition of N-terminal Met/6His tagged human recombinant matriptase catalytic ... | 38477709 |
| Prothrombin | IC50 | = | 1360.0 | nM | 5.87 | Inhibition of recombinant thrombin (unknown origin) using D-Phe-Pip-Arg-pNA as c... | 38477709 |
| Coagulation factor X | IC50 | = | 19900.0 | nM | 4.7 | Inhibition of factor Xa (unknown origin) using Bz-lle-Glu-Gly-Arg-pNA as chromog... | 38477709 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38477709 | 10.1021/acs.jmedchem.3c02388 | Coagulation factor X | 1 |
| 38477709 | 10.1021/acs.jmedchem.3c02388 | Transmembrane protease serine 2 | 1 |
| 38477709 | 10.1021/acs.jmedchem.3c02388 | Hepatocyte growth factor activator | 1 |
| 38477709 | 10.1021/acs.jmedchem.3c02388 | Suppressor of tumorigenicity 14 protein | 1 |
| 38477709 | 10.1021/acs.jmedchem.3c02388 | Serine protease hepsin | 1 |
| 38477709 | 10.1021/acs.jmedchem.3c02388 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine