Compound Detail
CHEMBL332650
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
N=C(N)c1ccc(N)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)s3)C2=O)c1
Basic Information
| ChEMBL ID | CHEMBL332650 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OODAGDGRUVEJKE-KRWDZBQOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
470.6
MW (Da)
1.76
ALogP
7
HBA
4
HBD
155.3
PSA (Ų)
0.23
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Trypsin II CHEMBL4472 | Ki | 5.82 | 5.82 | 1500.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 6.0 | nM | 8.22 | Inhibition of human coagulation factor Xa | 10479289 |
| Trypsin II | Ki | = | 1500.0 | nM | 5.82 | Inhibition of bovine pancreatic trypsin | 10479289 |
| Prothrombin | Ki | = | 2600.0 | nM | 5.58 | Inhibition of human coagulation factor II | 10479289 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479289 | 10.1021/jm990041+ | Coagulation factor X | 1 |
| 10479289 | 10.1021/jm990041+ | Prothrombin | 1 |
| 10479289 | 10.1021/jm990041+ | Trypsin II | 1 |
Data from ChEMBL 36 via Core Engine