Compound Detail
CHEMBL85154
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C=CCN(CC(=O)O)C(=O)/C(C)=C/c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)cc1.CS(=O)(=O)O
Basic Information
| ChEMBL ID | CHEMBL85154 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFBJLSMNFHRHPA-GVYCEHEKSA-N |
| Parent Compound | CHEMBL1179549 |
| Active Moiety | CHEMBL1179549 |
4
Targets
4
Activities
1
Assay Types
8
PK Parameters
10
Publications
0
Known Names
Molecular Properties
421.4
MW (Da)
2.69
ALogP
5
HBA
3
HBD
133.8
PSA (Ų)
0.14
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease 1 CHEMBL209 | IC50 | 8.38 | 8.38 | 4.1 | 1 |
| Kallikrein-1 CHEMBL2319 | IC50 | 7.01 | 7.01 | 96.5 | 1 |
| Plasminogen CHEMBL3204 | IC50 | 5.74 | 5.74 | 1830.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 27000.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 5230.0 | ng.hr.mL-1 | Canis lupus familiaris |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Canis lupus familiaris |
| T1/2 | 0.25 | hr | Canis lupus familiaris |
| T1/2 | 1.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease 1 | IC50 | = | 4.13 | nM | 8.38 | Concentration required to inhibit enzymatic cleavage of the chromogenic substrat... | 7629790 |
| Kallikrein-1 | IC50 | = | 96.5 | nM | 7.01 | Concentration required to inhibit enzymatic cleavage of the chromogenic substrat... | 7629790 |
| Plasminogen | IC50 | = | 1830.0 | nM | 5.74 | Concentration required to inhibit enzymatic cleavage of the chromogenic substrat... | 7629790 |
| Prothrombin | IC50 | = | 35000.0 | nM | 4.46 | Concentration required to inhibit enzymatic cleavage of the chromogenic substrat... | 7629790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7629790 | 10.1021/jm00014a003 | Canis familiaris | 5 |
| 7629790 | 10.1021/jm00014a003 | Rattus norvegicus | 3 |
| 7629790 | 10.1021/jm00014a003 | Kallikrein-1 | 2 |
| 7629790 | 10.1021/jm00014a003 | Serine protease 1 | 1 |
| 7629790 | 10.1021/jm00014a003 | Prothrombin | 1 |
| 7629790 | 10.1021/jm00014a003 | Plasminogen | 1 |
| 7629790 | 10.1021/jm00014a003 | Chymotrypsinogen A | 1 |
| 7629790 | 10.1021/jm00014a003 | Cathepsin G | 1 |
| 7629790 | 10.1021/jm00014a003 | Neutrophil elastase | 1 |
| 7629790 | 10.1021/jm00014a003 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine