Compound Detail
CHEMBL3398614
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NCc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL3398614 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEAGMDVPYSGGAS-NRFANRHFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
486.0
MW (Da)
4.36
ALogP
5
HBA
5
HBD
138.5
PSA (Ų)
0.23
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 8.94 | 8.94 | 1.2 | 1 |
| Trypsin CHEMBL2095204 | Ki | 7.23 | 7.23 | 59.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 1.16 | nM | 8.94 | Inhibition of human coagulation factor 11a at 25 degC | 25728130 |
| Trypsin | Ki | = | 59.0 | nM | 7.23 | Inhibition of human trypsin 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 | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine