Compound Detail
CHEMBL81521
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CN(C1CCCCC1)[C@@H](CC(=O)O)C(=O)N1CCCC[C@H]1CCOC1CCN(C(=N)N)CC1
Basic Information
| ChEMBL ID | CHEMBL81521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWPWODBKDAPVFD-FPOVZHCZSA-N |
4
Targets
4
Activities
1
Assay Types
10
PK Parameters
8
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
2.24
ALogP
5
HBA
3
HBD
123.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| Plasminogen CHEMBL2957 | Ki | 8.48 | 8.48 | 3.3 | 1 |
| Coagulation factor X CHEMBL3656 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 5.71 | 5.71 | 1930.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 21.2 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.4 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 2.0 | % | Rattus norvegicus |
| F | 9.0 | % | Canis lupus familiaris |
| T1/2 | 0.12 | hr | Rattus norvegicus |
| T1/2 | 0.8 | hr | Rattus norvegicus |
| T1/2 | 0.16 | hr | Canis lupus familiaris |
| T1/2 | 1.0 | hr | Canis lupus familiaris |
| Vd | 0.31 | L.kg-1 | Rattus norvegicus |
| Vd | 0.53 | L.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 2.17 | nM | 8.66 | In vitro inhibition of human thrombin. | 12036353 |
| Plasminogen | Ki | = | 3.3 | nM | 8.48 | Inhibitory effect on plasmin in bovine plasma | 12036353 |
| Coagulation factor X | Ki | = | 4.97 | nM | 8.3 | Inhibitory effect on Coagulation factor Xa (FXa) from bovine plasma | 12036353 |
| Serine protease 1 | Ki | = | 1930.0 | nM | 5.71 | In vitro inhibition of human trypsin. | 12036353 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12036353 | 10.1021/jm011133d | Rattus norvegicus | 5 |
| 12036353 | 10.1021/jm011133d | Canis familiaris | 5 |
| 12036353 | 10.1021/jm011133d | Prothrombin | 1 |
| 12036353 | 10.1021/jm011133d | Serine protease 1 | 1 |
| 12036353 | 10.1021/jm011133d | Coagulation factor X | 1 |
| 12036353 | 10.1021/jm011133d | Plasminogen | 1 |
| 12036353 | 10.1021/jm011133d | Coagulation factor VII | 1 |
| 12036353 | 10.1021/jm011133d | Thrombin & trypsin | 1 |
Data from ChEMBL 36 via Core Engine