Compound Detail
CHEMBL4644510
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COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)OC1=O)c1ncc-2[nH]1
Basic Information
| ChEMBL ID | CHEMBL4644510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRPCOHHQTYPQOU-YKAGIRRDSA-N |
1
Targets
1
Activities
1
Assay Types
19
PK Parameters
3
Publications
0
Known Names
Molecular Properties
588.0
MW (Da)
6.57
ALogP
6
HBA
3
HBD
125.7
PSA (Ų)
0.30
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 9.15 | 9.15 | 0.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 305.77 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 167.58 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 137.01 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 403.96 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 262.25 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 154.65 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 33.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 38.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 56.0 | mL.min-1.kg-1 | Macaca fascicularis |
| F | 54.0 | % | Rattus norvegicus |
| F | 57.0 | % | Canis lupus familiaris |
| F | 29.0 | % | Macaca fascicularis |
| T1/2 | 0.8 | hr | Rattus norvegicus |
| T1/2 | 0.6333 | hr | Canis lupus familiaris |
| T1/2 | 0.2833 | hr | Macaca fascicularis |
| T1/2 | 1.4 | hr | Rattus norvegicus |
| T1/2 | 1.9 | hr | Canis lupus familiaris |
| T1/2 | 1.4 | hr | Macaca fascicularis |
| T1/2 | 0.9167 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 0.7 | nM | 9.15 | Inhibition of human factor11a using pyro-Glu-Pro-Arg-pNA(para-nitroaniline) subs... | 32456431 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32456431 | 10.1021/acs.jmedchem.0c00464 | ADMET | 24 |
| 32456431 | 10.1021/acs.jmedchem.0c00464 | Coagulation factor XI | 1 |
| 32456431 | 10.1021/acs.jmedchem.0c00464 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine