Compound Detail
CHEMBL451066
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
CC(C)CNC(=O)c1ccc(-c2ccc(-c3cscc3CN=[N+]=[N-])cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL451066 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSMHBBVRPWBLOR-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
595.7
MW (Da)
6.51
ALogP
6
HBA
5
HBD
194.1
PSA (Ų)
0.04
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 10.3 | 10.3 | 0.1 | 1 |
| Plasminogen CHEMBL1801 | IC50 | 9.62 | 9.62 | 0.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.93 | 8.93 | 1.2 | 1 |
| Prothrombin CHEMBL204 | IC50 | 6.8 | 6.8 | 156.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | IC50 | = | 0.05 | nM | 10.3 | Inhibition of factor 10a | 19409795 |
| Plasminogen | IC50 | = | 0.242 | nM | 9.62 | Inhibition of plasmin | 19409795 |
| Unchecked | IC50 | = | 1.18 | nM | 8.93 | Inhibition of trypsin | 19409795 |
| Prothrombin | IC50 | = | 156.8 | nM | 6.8 | Inhibition of thrombin | 19409795 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19409795 | 10.1016/j.bmc.2009.04.013 | Unchecked | 5 |
| 19409795 | 10.1016/j.bmc.2009.04.013 | Coagulation factor VII/tissue factor | 1 |
| 19409795 | 10.1016/j.bmc.2009.04.013 | Coagulation factor X | 1 |
| 19409795 | 10.1016/j.bmc.2009.04.013 | Plasminogen | 1 |
| 19409795 | 10.1016/j.bmc.2009.04.013 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine