Compound Detail
CHEMBL3398635
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NCc1ccc(Cl)cc1CNC(=O)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3c(N)n[nH]c3c2)c(Cl)[nH]1
Basic Information
| ChEMBL ID | CHEMBL3398635 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKKLAAQPYSEUAW-QFIPXVFZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
549.5
MW (Da)
5.08
ALogP
5
HBA
6
HBD
150.5
PSA (Ų)
0.16
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 8.24 | 8.24 | 5.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 5.8 | nM | 8.24 | Inhibition of human coagulation factor 11a at 25 degC | 25728130 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Coagulation factor XI | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine