Compound Detail
CHEMBL19831
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COC(=O)c1ccc(F)cc1CS(=O)(=O)Nc1ccc(C)n(CC(=O)N[C@H](CCCN=C(N)N)C(=O)O)c1=O
Basic Information
| ChEMBL ID | CHEMBL19831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OECPVFSZEWVKDZ-GOSISDBHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
568.6
MW (Da)
-0.35
ALogP
9
HBA
5
HBD
225.3
PSA (Ų)
0.09
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 7.78 | 7.78 | 16.6 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.74 | 5.74 | 1810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.1 | nM | 10.0 | In vitro inhibitory constant against human thrombin (FIIa). | 11934589 |
| Serine protease 1 | Ki | = | 16.6 | nM | 7.78 | In vitro inhibitory constant against trypsin | 11934589 |
| Coagulation factor X | Ki | = | 1810.0 | nM | 5.74 | In vitro inhibitory constant against factor Xa (FXa) was tested | 11934589 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11934589 | 10.1016/s0960-894x(02)00129-4 | Prothrombin | 1 |
| 11934589 | 10.1016/s0960-894x(02)00129-4 | Coagulation factor X | 1 |
| 11934589 | 10.1016/s0960-894x(02)00129-4 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine