Compound Detail
CHEMBL119881
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N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)cc3)C2=O)c1
Basic Information
| ChEMBL ID | CHEMBL119881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDOKOMIPDDUZIT-NRFANRHFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
2.11
ALogP
5
HBA
3
HBD
129.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 6.68 | 6.68 | 210.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.71 | 5.71 | 1960.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 210.0 | nM | 6.68 | Inhibition of human coagulation factor Xa | 10479289 |
| Prothrombin | Ki | = | 1960.0 | nM | 5.71 | 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