Compound Detail
CHEMBL255053
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CN(C)Cc1ncccc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL255053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFFFWKNRTFCAMK-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
539.5
MW (Da)
4.92
ALogP
8
HBA
2
HBD
129.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.36
EC50 1 meas. best 5.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.36 | 8.36 | 4.4 | 2 |
| Plasma CHEMBL613652 | EC50 | 5.36 | 5.36 | 4400.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.12 | 5.12 | 7594.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 4.4 | nM | 8.36 | Inhibition of human factor 10a | 18159923 |
| Coagulation factor X | Ki | = | 4.4 | nM | 8.36 | Inhibition of factor 10a | 20503967 |
| Plasma | EC50 | = | 4400.0 | nM | 5.36 | Anticoagulant activity against human plasma assessed as concentration required t... | 18159923 |
| Unchecked | Ki | = | 7594.0 | nM | 5.12 | Inhibition of human alpha thrombin | 18159923 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18159923 | 10.1021/jm701217r | Trypsin | 1 |
| 18159923 | 10.1021/jm701217r | Coagulation factor X | 1 |
| 18159923 | 10.1021/jm701217r | Unchecked | 1 |
| 18159923 | 10.1021/jm701217r | Plasma | 1 |
| 18159923 | 10.1021/jm701217r | Liver microsomes | 1 |
| 18159923 | 10.1021/jm701217r | Caco-2 | 1 |
| 20503967 | 10.1021/jm100146h | Coagulation factor X | 1 |
| 20503967 | 10.1021/jm100146h | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine