Compound Detail
CHEMBL3699162
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COC(=O)Nc1ccc2c(c1)OCCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1
Basic Information
| ChEMBL ID | CHEMBL3699162 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXPNXUQGQPDUGH-OJWOGGGRSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
597.5
MW (Da)
5.36
ALogP
9
HBA
3
HBD
148.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 6.6 | 6.6 | 249.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 249.0 | nM | 6.6 | In Vitro Assay: The effectiveness of compounds of the present invention as inhib... | - |
| Coagulation factor XI | Ki | = | 250.0 | nM | 6.6 | Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrat... | 28085275 |
| Coagulation factor XI | Ki | = | 249.0 | nM | 6.6 | In Vitro Assay: Factor XIa determinations were made in 50 mM HEPES buffer at pH ... | - |
| Coagulation factor XI | Ki | = | 249.0 | nM | 6.6 | Factor XIa assay : The effectiveness of compounds of the present invention as in... | - |
| Coagulation factor XI | Ki | = | 249.0 | nM | 6.6 | In Vitro Assays: Factor XIa determinations were made in 50 mM HEPES buffer at pH... | - |
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 |
Data from ChEMBL 36 via Core Engine