Compound Detail
CHEMBL4079002
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C=CC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc(-c2ccc(NC(=O)OC)cc2NC(=O)CC)c[nH]1
Basic Information
| ChEMBL ID | CHEMBL4079002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJYVXANZCPGRAK-SQEWALACSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
590.0
MW (Da)
4.68
ALogP
9
HBA
4
HBD
168.8
PSA (Ų)
0.14
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 7.57 | 7.57 | 27.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.2 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 27.0 | nM | 7.57 | Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrat... | 28085275 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28085275 | 10.1021/acs.jmedchem.6b01460 | Coagulation factor XI | 1 |
| 28085275 | 10.1021/acs.jmedchem.6b01460 | Plasma | 1 |
| 28085275 | 10.1021/acs.jmedchem.6b01460 | Liver | 1 |
Data from ChEMBL 36 via Core Engine