Compound Detail
CHEMBL538226
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CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCN(C(=N)N)C1O.Cl
Basic Information
| ChEMBL ID | CHEMBL538226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WULUWDXPFLMTFK-BFJZJBFFSA-N |
| Parent Compound | CHEMBL1189168 |
| Active Moiety | CHEMBL1189168 |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
-0.48
ALogP
5
HBA
5
HBD
151.8
PSA (Ų)
0.30
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease 1 CHEMBL209 | IC50 | 6.81 | 6.81 | 156.0 | 1 |
| Serine protease 1 CHEMBL3769 | IC50 | 6.81 | 6.81 | 156.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 6.55 | 6.55 | 284.0 | 2 |
| Coagulation factor VII CHEMBL3991 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease 1 | IC50 | = | 156.0 | nM | 6.81 | Inhibitory concentration against trypsin. | - |
| Serine protease 1 | IC50 | = | 156.0 | nM | 6.81 | Compound was evaluated for its 50% inhibitory concentration against cow protease... | - |
| Prothrombin | IC50 | = | 284.0 | nM | 6.55 | Inhibitory concentration against thrombin(FIIa). | - |
| Prothrombin | IC50 | = | 284.0 | nM | 6.55 | Compound was evaluated for its 50 percent inhibitory concentration against human... | - |
| Coagulation factor VII | IC50 | = | 4300.0 | nM | 5.37 | Compound was evaluated for its 50 percent inhibitory concentration against human... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00227-8 | Prothrombin | 1 |
| - | 10.1016/S0960-894X(97)00227-8 | Unchecked | 1 |
| - | 10.1016/S0960-894X(97)00227-8 | Serine protease 1 | 1 |
| - | 10.1016/S0960-894X(97)00227-8 | Plasminogen | 1 |
| - | 10.1016/S0960-894X(97)00005-X | Prothrombin | 1 |
| - | 10.1016/S0960-894X(97)00005-X | Coagulation factor VII | 1 |
| - | 10.1016/S0960-894X(97)00005-X | Coagulation factor X | 1 |
| - | 10.1016/S0960-894X(97)00005-X | Plasminogen | 1 |
| - | 10.1016/S0960-894X(97)00005-X | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine