Compound Detail
CHEMBL8135
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CCCS(=O)(=O)NCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1
Basic Information
| ChEMBL ID | CHEMBL8135 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MISQUWCVRRHRCQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
607.1
MW (Da)
2.46
ALogP
9
HBA
4
HBD
195.9
PSA (Ų)
0.25
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.43 | 8.43 | 3.7 | 1 |
| Prothrombin CHEMBL204 | Ki | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 3.7 | nM | 8.43 | Inhibitory activity against factor Xa using human purified enzyme. | 12643903 |
| Prothrombin | Ki | = | 18000.0 | nM | 4.75 | Inhibitory activity against thrombin using human purified enzyme | 12643903 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12643903 | 10.1016/s0960-894x(03)00080-5 | Coagulation factor X | 1 |
| 12643903 | 10.1016/s0960-894x(03)00080-5 | Prothrombin | 1 |
| 12643903 | 10.1016/s0960-894x(03)00080-5 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine