Compound Detail
CHEMBL3398636
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Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)NCc4cc(Cl)ccc4-n4cnnn4)[nH]c3Cl)ccc12
Basic Information
| ChEMBL ID | CHEMBL3398636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCVIWSIVTGTOCS-NRFANRHFSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
588.5
MW (Da)
4.60
ALogP
8
HBA
5
HBD
168.1
PSA (Ų)
0.17
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 8.82 | 8.82 | 1.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 31.2 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | - | % | Canis lupus familiaris |
| T1/2 | 2.1 | hr | Canis lupus familiaris |
| T1/2 | 0.01667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 1.5 | nM | 8.82 | 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 | Canis familiaris | 4 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Coagulation factor XI | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Plasma | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine