Compound Detail
CHEMBL5074750
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CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccc(C(=O)N[C@H](C(N)=O)C(C)C)cc2s1
Basic Information
| ChEMBL ID | CHEMBL5074750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDTKEYLCTKYBSK-MGAMHGSISA-N |
6
Targets
7
Activities
2
Assay Types
5
PK Parameters
12
Publications
0
Known Names
Molecular Properties
804.0
MW (Da)
-0.89
ALogP
12
HBA
11
HBD
326.7
PSA (Ų)
0.03
QED
3
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.42
EC50 2 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease hepsin CHEMBL2079849 | IC50 | 9.42 | 9.42 | 0.4 | 1 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Hepatocyte growth factor activator CHEMBL3351190 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.51 | 6.41 | 307.0 | 2 |
| Coagulation factor X CHEMBL244 | IC50 | 6.11 | 6.11 | 770.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.167 | - | Mus musculus |
| T1/2 | 3.067 | hr | Mus musculus |
| T1/2 | 2.333 | hr | Homo sapiens |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 2.417 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease hepsin | IC50 | = | 0.38 | nM | 9.42 | Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417... | 34902246 |
| Suppressor of tumorigenicity 14 protein | IC50 | = | 21.0 | nM | 7.68 | Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic ... | 34902246 |
| Hepatocyte growth factor activator | IC50 | = | 26.0 | nM | 7.58 | Inhibition of recombinant human HGFA serine protease domain using Boc-QLR-AMC as... | 34902246 |
| SARS-CoV-2 | EC50 | = | 307.0 | nM | 6.51 | Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... | 37981443 |
| SARS-CoV-2 | EC50 | = | 489.0 | nM | 6.31 | Antiviral activity against VSV-S pseudotyped SARS-CoV-2 infected in human Calu-3... | 37981443 |
| Coagulation factor X | IC50 | = | 770.0 | nM | 6.11 | Inhibition of recombinant C-terminal 10His-tagged human coagulation factor 10a (... | 34902246 |
| Prothrombin | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of recombinant thrombin (unknown origin) using D-Phe-Pip-Arg-pNA as s... | 34902246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34902246 | 10.1021/acs.jmedchem.1c01671 | ADMET | 9 |
| 34902246 | 10.1021/acs.jmedchem.1c01671 | Unchecked | 2 |
| 34902246 | 10.1021/acs.jmedchem.1c01671 | NCI-H596 | 2 |
| 34902246 | 10.1021/acs.jmedchem.1c01671 | Hepatocyte growth factor activator | 2 |
| 34902246 | 10.1021/acs.jmedchem.1c01671 | Suppressor of tumorigenicity 14 protein | 2 |
| 34902246 | 10.1021/acs.jmedchem.1c01671 | Serine protease hepsin | 2 |
| 34902246 | 10.1021/acs.jmedchem.1c01671 | HCC827 | 2 |
| 37981443 | 10.1016/j.ejmech.2023.115923 | SARS-CoV-2 | 2 |
| 34902246 | 10.1021/acs.jmedchem.1c01671 | Prothrombin | 1 |
| 34902246 | 10.1021/acs.jmedchem.1c01671 | EBC-1 | 1 |
| 34902246 | 10.1021/acs.jmedchem.1c01671 | Coagulation factor X | 1 |
| 34902246 | 10.1021/acs.jmedchem.1c01671 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine