Compound Detail
CHEMBL459849
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CNCc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc(OC)cc4)c3C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL459849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWCLMDCPZBMSBY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
506.5
MW (Da)
5.49
ALogP
5
HBA
1
HBD
59.4
PSA (Ų)
0.38
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.55 | 9.55 | 0.3 | 1 |
| Plasma CHEMBL613424 | Ki | 8.1 | 8.1 | 8.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.28 | nM | 9.55 | Inhibition of human factor 10a | 18550370 |
| Plasma | Ki | = | 8.0 | nM | 8.1 | Anticoagulant activity in human plasma assessed as concentration required to dou... | 18550370 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18550370 | 10.1016/j.bmcl.2008.05.095 | Coagulation factor X | 1 |
| 18550370 | 10.1016/j.bmcl.2008.05.095 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine