Compound Detail
CHEMBL4514410
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COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)N3CCC(c4cccc(Cl)c4)OC3=O)[nH]c2Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL4514410 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIUZVDHAKFGNAC-UXMRNZNESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
565.5
MW (Da)
7.43
ALogP
5
HBA
2
HBD
96.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 6.7 | 6.7 | 201.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 201.0 | nM | 6.7 | Inhibition of activated human coagulation factor 11 using pyroGlu-Pro-Arg-pNA as... | 31445854 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31445854 | 10.1016/j.bmcl.2019.08.008 | Coagulation factor XI | 1 |
Data from ChEMBL 36 via Core Engine