Compound Detail
CHEMBL3699184
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CCOC(=O)[C@@H]1CCCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2nc(c(C)[nH]2)-c2ccc(NC(=O)OC)cc2N1
Basic Information
| ChEMBL ID | CHEMBL3699184 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUQIVGQYQXYCFB-BJQPXWLRSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
648.1
MW (Da)
4.98
ALogP
11
HBA
4
HBD
178.0
PSA (Ų)
0.16
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 6.34 | 6.34 | 456.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 456.0 | nM | 6.34 | In Vitro Assay: The effectiveness of compounds of the present invention as inhib... | - |
| Coagulation factor XI | Ki | = | 456.0 | nM | 6.34 | Factor XIa assay : The effectiveness of compounds of the present invention as in... | - |
| Coagulation factor XI | Ki | = | 456.0 | nM | 6.34 | In Vitro Assays: Factor XIa determinations were made in 50 mM HEPES buffer at pH... | - |
Data from ChEMBL 36 via Core Engine