Compound Detail
CHEMBL4476061
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COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1)c1cc-2ccn1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4476061 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSCPOXFKXHZHRK-KAPRSBACSA-N |
| Parent Compound | CHEMBL4597429 |
| Active Moiety | CHEMBL4597429 |
1
Targets
1
Activities
1
Assay Types
6
PK Parameters
3
Publications
0
Known Names
Molecular Properties
591.0
MW (Da)
6.13
ALogP
7
HBA
3
HBD
127.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 8.26 | 8.26 | 5.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 14.18 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 25.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 2.0 | % | Rattus norvegicus |
| T1/2 | 0.9833 | hr | Homo sapiens |
| T1/2 | 1.8 | hr | Rattus norvegicus |
| T1/2 | 1.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 5.5 | nM | 8.26 | Inhibition of human activated factor XI using pyro-Glu-Pro-Arg-pNA as substrate ... | 31833761 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31833761 | 10.1021/acs.jmedchem.9b01768 | ADMET | 11 |
| 31833761 | 10.1021/acs.jmedchem.9b01768 | Coagulation factor XI | 1 |
| 31833761 | 10.1021/acs.jmedchem.9b01768 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine