Compound Detail
CHEMBL4090854
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COC(=O)Nc1ccc2c(c1)NC(=O)CCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
Basic Information
| ChEMBL ID | CHEMBL4090854 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWVJGQUMBHIISP-SQEWALACSA-N |
1
Targets
2
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
590.0
MW (Da)
4.66
ALogP
9
HBA
4
HBD
168.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 8.49 | 8.49 | 3.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 1.133 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | - | % | Canis lupus familiaris |
| T1/2 | 0.5667 | hr | Homo sapiens |
| T1/2 | 1.1 | hr | Canis lupus familiaris |
| T1/2 | 2.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 3.2 | nM | 8.49 | Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrat... | 28085275 |
| Coagulation factor XI | Ki | = | 3.2 | nM | 8.49 | Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mi... | 28687203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28085275 | 10.1021/acs.jmedchem.6b01460 | Canis familiaris | 5 |
| 28085275 | 10.1021/acs.jmedchem.6b01460 | Plasma | 2 |
| 28085275 | 10.1021/acs.jmedchem.6b01460 | Liver | 2 |
| 28687203 | 10.1016/j.bmcl.2017.06.058 | Plasma | 2 |
| 28085275 | 10.1021/acs.jmedchem.6b01460 | Coagulation factor XI | 1 |
| 28085275 | 10.1021/acs.jmedchem.6b01460 | ADMET | 1 |
| 28687203 | 10.1016/j.bmcl.2017.06.058 | Coagulation factor XI | 1 |
Data from ChEMBL 36 via Core Engine