Compound Detail
CHEMBL4452300
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COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CCC(c3c(F)ccc(Cl)c3F)NC1=O)c1nc-2c[nH]1
Basic Information
| ChEMBL ID | CHEMBL4452300 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVYCRGXPQOKNCU-IVAUAICZSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
585.0
MW (Da)
6.06
ALogP
5
HBA
4
HBD
128.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 8.74 | 8.74 | 1.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.4333 | hr | Rattus norvegicus |
| T1/2 | 0.6833 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 1.8 | nM | 8.74 | Inhibition of activated human coagulation factor 11 using pyroGlu-Pro-Arg-pNA as... | 31445854 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31445854 | 10.1016/j.bmcl.2019.08.008 | ADMET | 2 |
| 31445854 | 10.1016/j.bmcl.2019.08.008 | Coagulation factor XI | 1 |
| 31445854 | 10.1016/j.bmcl.2019.08.008 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine