Compound Detail
CHEMBL254831
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NC(=O)c1nn(-c2ccc3onc(N)c3c2)c2c(F)c(-c3ccc(N4CCCCC4=O)cc3F)ccc12
Basic Information
| ChEMBL ID | CHEMBL254831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSQLZVKKFYFNKQ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
502.5
MW (Da)
4.31
ALogP
7
HBA
2
HBD
133.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.19
EC50 1 meas. best 4.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.19 | 8.19 | 6.4 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.26 | 5.26 | 5486.0 | 1 |
| Plasma CHEMBL613652 | EC50 | 4.04 | 4.04 | 92000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 6.4 | nM | 8.19 | Inhibition of human factor 10a | 18159923 |
| Unchecked | Ki | = | 5486.0 | nM | 5.26 | Inhibition of human alpha thrombin | 18159923 |
| Plasma | EC50 | = | 92000.0 | nM | 4.04 | Anticoagulant activity against human plasma assessed as concentration required t... | 18159923 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18159923 | 10.1021/jm701217r | Unchecked | 1 |
| 18159923 | 10.1021/jm701217r | Coagulation factor X | 1 |
| 18159923 | 10.1021/jm701217r | Trypsin | 1 |
| 18159923 | 10.1021/jm701217r | Plasma | 1 |
| 18159923 | 10.1021/jm701217r | Liver microsomes | 1 |
| 18159923 | 10.1021/jm701217r | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine