Compound Detail
CHEMBL3398640
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COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL3398640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPRIEKZFCOMXST-QHCPKHFHSA-N |
1
Targets
2
Activities
2
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
605.5
MW (Da)
5.57
ALogP
8
HBA
3
HBD
139.7
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.44
Ki 1 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Coagulation factor XI CHEMBL2820 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 38.3 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | - | % | Canis lupus familiaris |
| T1/2 | 2.6 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 1.9 | nM | 8.72 | Inhibition of human coagulation factor 11a at 25 degC | 25728130 |
| Coagulation factor XI | IC50 | = | 3.6 | nM | 8.44 | Enzyme Activity Assay: Human Factor XIa (Haematologic Technologies Inc.) activit... | - |
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 |
Data from ChEMBL 36 via Core Engine