Compound Detail
CHEMBL4576507
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[2H][C@]1(c2c(F)ccc(Cl)c2F)CCN([C@H]2C/C=C/CCC(=O)Nc3cc(NC(=O)OC)ccc3-c3nc2[nH]c3Cl)C(=O)O1
Basic Information
| ChEMBL ID | CHEMBL4576507 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYXFLKXWZHHQPA-VJCXLJATSA-N |
| Parent Compound | CHEMBL4467360 |
| Active Moiety | CHEMBL4467360 |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
620.4
MW (Da)
7.14
ALogP
6
HBA
3
HBD
125.7
PSA (Ų)
0.21
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 9.57 | 9.57 | 0.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.2667 | hr | Homo sapiens |
| T1/2 | 0.5167 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 0.27 | nM | 9.57 | 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