Compound Detail
CHEMBL3699181
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COC(=O)Nc1cc2c(cc1Cl)-c1nc([nH]c1Cl)[C@@H](NC(=O)c1c(F)cc3c(cnn3C)c1F)CCC[C@H](C)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL3699181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLAYXAIGQYZBIF-ZBEGNZNMSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
620.4
MW (Da)
5.96
ALogP
7
HBA
4
HBD
143.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 5.53 | 5.53 | 2979.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 2979.0 | nM | 5.53 | In Vitro Assay: The effectiveness of compounds of the present invention as inhib... | - |
| Coagulation factor XI | Ki | = | 2979.0 | nM | 5.53 | Factor XIa assay : The effectiveness of compounds of the present invention as in... | - |
| Coagulation factor XI | Ki | = | 2979.0 | nM | 5.53 | In Vitro Assays: Factor XIa determinations were made in 50 mM HEPES buffer at pH... | - |
Data from ChEMBL 36 via Core Engine