Compound Detail
CHEMBL5091091
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CC(=O)N[C@H]1CC(=O)N(C)CCCC[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 | CHEMBL5091091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFDXBWAKPXTPCV-ZJZGAYNASA-N |
5
Targets
5
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
685.9
MW (Da)
0.78
ALogP
9
HBA
7
HBD
228.6
PSA (Ų)
0.08
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Serine protease hepsin CHEMBL2079849 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 6.17 | 6.17 | 678.0 | 1 |
| Hepatocyte growth factor activator CHEMBL3351190 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 4.77 | 4.77 | 17100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | - | - | Mus musculus |
| T1/2 | 4.817 | hr | Mus musculus |
| T1/2 | 4.817 | hr | Homo sapiens |
| T1/2 | 0.553 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein | IC50 | = | 1.1 | nM | 8.96 | Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic ... | 34902246 |
| Serine protease hepsin | IC50 | = | 15.0 | nM | 7.82 | Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417... | 34902246 |
| Coagulation factor X | IC50 | = | 678.0 | nM | 6.17 | Inhibition of recombinant C-terminal 10His-tagged human coagulation factor 10a (... | 34902246 |
| Hepatocyte growth factor activator | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of recombinant human HGFA serine protease domain using Boc-QLR-AMC as... | 34902246 |
| Prothrombin | IC50 | = | 17100.0 | nM | 4.77 | 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 | 4 |
| 34902246 | 10.1021/acs.jmedchem.1c01671 | Prothrombin | 1 |
| 34902246 | 10.1021/acs.jmedchem.1c01671 | Hepatocyte growth factor activator | 1 |
| 34902246 | 10.1021/acs.jmedchem.1c01671 | Suppressor of tumorigenicity 14 protein | 1 |
| 34902246 | 10.1021/acs.jmedchem.1c01671 | Serine protease hepsin | 1 |
| 34902246 | 10.1021/acs.jmedchem.1c01671 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine