Compound Detail
CHEMBL3971545
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COC(=O)Nc1ccc2c(c1)/N=C(/O)CC/C=C\C[C@H](NC(=O)/C=C/c1cccc(Cl)c1)c1nc-2c(Cl)[nH]1
Basic Information
| ChEMBL ID | CHEMBL3971545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPDPXNKEUKTVCX-CVTZLEKCSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
554.4
MW (Da)
6.76
ALogP
5
HBA
4
HBD
128.7
PSA (Ų)
0.21
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 8.05 | 8.05 | 9.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 9.0 | nM | 8.05 | Factor XIa assay : The effectiveness of compounds of the present invention as in... | - |
| Coagulation factor XI | Ki | = | 9.0 | nM | 8.05 | In Vitro Assays: Factor XIa determinations were made in 50 mM HEPES buffer at pH... | - |
Data from ChEMBL 36 via Core Engine