Compound Detail
CHEMBL280925
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Cc1cc(C(=O)Nc2ccc(C3=NCCN3C)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
Basic Information
| ChEMBL ID | CHEMBL280925 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMRULGHWGDHFNT-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
3.82
ALogP
7
HBA
1
HBD
96.7
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.85
Ki 1 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.41 | 8.41 | 3.9 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 3.9 | nM | 8.41 | Binding affinity for human Coagulation factor X | 14980671 |
| Coagulation factor X | IC50 | = | 14.0 | nM | 7.85 | In vitro inhibitory activity against human coagulation factor X | 14980671 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14980671 | 10.1016/j.bmcl.2003.12.054 | Coagulation factor X | 2 |
| 14980671 | 10.1016/j.bmcl.2003.12.054 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine