Compound Detail
CHEMBL2373041
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CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C=O)CCCN=C(N)N)C(C)C
Basic Information
| ChEMBL ID | CHEMBL2373041 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | RMRDWWFGHSBDRE-FHWLQOOXSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
-0.39
ALogP
5
HBA
5
HBD
168.8
PSA (Ų)
0.12
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin B CHEMBL2323 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| Prothrombin CHEMBL4471 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Plasminogen CHEMBL2957 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Serine protease 1 CHEMBL3769 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Plasma kallikrein CHEMBL2000 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin B | IC50 | = | 39.0 | nM | 7.41 | Inhibition of cathepsin B with Cbz-L-lysine-p-nitrophenyl ester as substrate | 8478905 |
| Prothrombin | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of thrombin with benzoyl-Phe-Val-arginine- p-nitroanilide as substrat... | 8478905 |
| Plasminogen | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of plasmin with Val-L-Leu-L-lysine-p-nitroanilide as substrate | 8478905 |
| Serine protease 1 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of trypsin with benzoyl-L-arginine ethyl ester as substrate | 8478905 |
| Plasma kallikrein | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of kallikrein with benzoyl-L-arginine ethyl ester as substrate | 8478905 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8478905 | 10.1021/jm00060a016 | Serine protease 1 | 1 |
| 8478905 | 10.1021/jm00060a016 | Plasma kallikrein | 1 |
| 8478905 | 10.1021/jm00060a016 | Prothrombin | 1 |
| 8478905 | 10.1021/jm00060a016 | Plasminogen | 1 |
| 8478905 | 10.1021/jm00060a016 | Cathepsin B | 1 |
Data from ChEMBL 36 via Core Engine