Compound Detail
CHEMBL339956
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N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Basic Information
| ChEMBL ID | CHEMBL339956 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWANRVIIPZQBLE-YTCPBCGMSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
695.9
MW (Da)
3.26
ALogP
8
HBA
6
HBD
196.2
PSA (Ų)
0.05
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Coagulation factor VII CHEMBL3991 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 4.62 | 4.62 | 24200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | IC50 | = | 2700.0 | nM | 5.57 | Inhibitory activity against coagulation factor X. | 12954057 |
| Coagulation factor VII | IC50 | = | 3300.0 | nM | 5.48 | Inhibitory activity against tissue coagulation factor VII. | 12954057 |
| Prothrombin | IC50 | = | 24200.0 | nM | 4.62 | Inhibitory activity against thrombin (IIa). | 12954057 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12954057 | 10.1021/jm030130t | Coagulation factor VII | 1 |
| 12954057 | 10.1021/jm030130t | Prothrombin | 1 |
| 12954057 | 10.1021/jm030130t | Coagulation factor X | 1 |
| 12954057 | 10.1021/jm030130t | Thrombin and coagulation factor VII | 1 |
Data from ChEMBL 36 via Core Engine