Compound Detail
CHEMBL3699196
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CCOC(=O)[C@@H]1CCCC[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)c2cc(ccn2)-c2ccc(NC(=O)OCCOC)cc2N1
Basic Information
| ChEMBL ID | CHEMBL3699196 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QZDFSOVLVCPEFS-JIGWISGXSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
707.2
MW (Da)
5.50
ALogP
12
HBA
3
HBD
171.5
PSA (Ų)
0.11
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 6.03 | 6.03 | 938.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 938.0 | nM | 6.03 | In Vitro Assay: The effectiveness of compounds of the present invention as inhib... | - |
| Coagulation factor XI | Ki | = | 938.0 | nM | 6.03 | Factor XIa assay : The effectiveness of compounds of the present invention as in... | - |
| Coagulation factor XI | Ki | = | 938.0 | nM | 6.03 | In Vitro Assays: Factor XIa determinations were made in 50 mM HEPES buffer at pH... | - |
Data from ChEMBL 36 via Core Engine