Compound Detail
CHEMBL420546
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N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)s3)C2=O)c1
Basic Information
| ChEMBL ID | CHEMBL420546 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKXLWSHXRLAPHM-INIZCTEOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
1.88
ALogP
7
HBA
4
HBD
149.5
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.55 | 5.55 | 2800.0 | 1 |
| Trypsin II CHEMBL4472 | Ki | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 2.0 | nM | 8.7 | Inhibition of human coagulation factor Xa | 10479289 |
| Prothrombin | Ki | = | 2800.0 | nM | 5.55 | Inhibition of human coagulation factor II | 10479289 |
| Trypsin II | Ki | = | 2900.0 | nM | 5.54 | Inhibition of bovine pancreatic trypsin | 10479289 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479289 | 10.1021/jm990041+ | Coagulation factor X | 6 |
| 10479289 | 10.1021/jm990041+ | Prothrombin | 1 |
| 10479289 | 10.1021/jm990041+ | Trypsin II | 1 |
| 10479289 | 10.1021/jm990041+ | No relevant target | 1 |
| 10479289 | 10.1021/jm990041+ | Tissue factor | 1 |
Data from ChEMBL 36 via Core Engine