Compound Detail
CHEMBL3398616
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Nc1nccc2c1CCC(C(=O)N[C@@H](Cc1ccccc1)c1nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]1)C2
Basic Information
| ChEMBL ID | CHEMBL3398616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICSJXVUUSDNFIJ-YSYXNDDBSA-N |
2
Targets
6
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
527.0
MW (Da)
4.37
ALogP
6
HBA
5
HBD
151.4
PSA (Ų)
0.22
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 8.67 | 8.62 | 2.1 | 3 |
| Trypsin CHEMBL2095204 | Ki | 6.44 | 5.9433 | 360.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 34.8 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 2.0 | % | Canis lupus familiaris |
| T1/2 | 2.3 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 2.15 | nM | 8.67 | Inhibition of human coagulation factor 11a at 25 degC | 25728130 |
| Coagulation factor XI | Ki | = | 2.5 | nM | 8.6 | Inhibition of human coagulation factor 11a at 25 degC | 25728130 |
| Coagulation factor XI | Ki | = | 2.6 | nM | 8.59 | Inhibition of human coagulation factor 11a at 25 degC | 25728130 |
| Trypsin | Ki | = | 360.0 | nM | 6.44 | Inhibition of human trypsin at 25 degC | 25728130 |
| Trypsin | Ki | = | 1430.0 | nM | 5.84 | Inhibition of human trypsin at 25 degC | 25728130 |
| Trypsin | Ki | = | 2800.0 | nM | 5.55 | Inhibition of human trypsin at 25 degC | 25728130 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Canis familiaris | 4 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Coagulation factor XI | 3 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Trypsin | 3 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine