Compound Detail
CHEMBL5558547
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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](CC(C)C)NC1=O
Basic Information
| ChEMBL ID | CHEMBL5558547 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEQGCINBAXAQKD-QJLKIGBLSA-N |
5
Targets
5
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
718.9
MW (Da)
2.33
ALogP
9
HBA
7
HBD
217.5
PSA (Ų)
0.05
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease hepsin CHEMBL2079849 | IC50 | 9.77 | 9.77 | 0.2 | 1 |
| Transmembrane protease serine 2 CHEMBL1795140 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Hepatocyte growth factor activator CHEMBL3351190 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 6.91 | 6.91 | 122.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.817 | hr | Mus musculus |
| T1/2 | 4.817 | hr | Homo sapiens |
| T1/2 | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease hepsin | IC50 | = | 0.17 | nM | 9.77 | Inhibition of C-terminal 10-His tagged human recombinant hepsin (Arg45 to Leu417... | 38477709 |
| Transmembrane protease serine 2 | IC50 | = | 1.2 | nM | 8.92 | Inhibition of N-terminal 6His-tagged human recombinant TMPRSS2 (106 to 492 resid... | 38477709 |
| Suppressor of tumorigenicity 14 protein | IC50 | = | 3.4 | nM | 8.47 | Inhibition of N-terminal Met/6His tagged human recombinant matriptase catalytic ... | 38477709 |
| Hepatocyte growth factor activator | IC50 | = | 26.0 | nM | 7.58 | Inhibition of C-terminal 10-His tagged human recombinant HGFA (Gln36 to Ser655 r... | 38477709 |
| Prothrombin | IC50 | = | 122.0 | nM | 6.91 | Inhibition of recombinant thrombin (unknown origin) using D-Phe-Pip-Arg-pNA as c... | 38477709 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38477709 | 10.1021/acs.jmedchem.3c02388 | ADMET | 5 |
| 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