Compound Detail
CHEMBL323583
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O=C(Cn1ccnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cc(Cl)ccc1-n1cnnn1
Basic Information
| ChEMBL ID | CHEMBL323583 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQPQHCSONVFZIT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
517.9
MW (Da)
1.03
ALogP
10
HBA
2
HBD
146.6
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 10.89 | 10.89 | 0.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 8.3 | 8.3 | 5.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.013 | nM | 10.89 | Inhibitory potency against human thrombin | 15163182 |
| Coagulation factor X | Ki | = | 5.0 | nM | 8.3 | Inhibitory potency of compound against human Coagulation factor Xa | 15163182 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15163182 | 10.1021/jm030303e | Prothrombin | 1 |
| 15163182 | 10.1021/jm030303e | NON-PROTEIN TARGET | 1 |
| 15163182 | 10.1021/jm030303e | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine