Compound Detail
CHEMBL105819
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CC(O)[C@@H](C(=O)N[C@H](C)c1ccccc1)N(C)C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCCN=C(N)N
Basic Information
| ChEMBL ID | CHEMBL105819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MZFNXDNNMBIFKH-ZRLMHHEVSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
555.6
MW (Da)
0.76
ALogP
7
HBA
5
HBD
206.3
PSA (Ų)
0.07
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasminogen CHEMBL1801 | IC50 | 9.64 | 9.64 | 0.2 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 8.34 | 8.34 | 4.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasminogen | IC50 | = | 0.23 | nM | 9.64 | Concentration required to inhibit Plasmin was determined | 12372529 |
| Tissue-type plasminogen activator | IC50 | = | 0.7 | nM | 9.15 | Concentration required to inhibit tissue-type plasminogen activator (t-PA) was d... | 12372529 |
| Coagulation factor X | IC50 | = | 4.6 | nM | 8.34 | Concentration required to inhibit Coagulation factor X was determined | 12372529 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12372529 | 10.1016/s0960-894x(02)00651-0 | Mus musculus | 3 |
| 12372529 | 10.1016/s0960-894x(02)00651-0 | Prothrombin | 1 |
| 12372529 | 10.1016/s0960-894x(02)00651-0 | Coagulation factor X | 1 |
| 12372529 | 10.1016/s0960-894x(02)00651-0 | Plasminogen | 1 |
| 12372529 | 10.1016/s0960-894x(02)00651-0 | Tissue-type plasminogen activator | 1 |
| 12372529 | 10.1016/s0960-894x(02)00651-0 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine