Compound Detail
CHEMBL3676167
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COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
Basic Information
| ChEMBL ID | CHEMBL3676167 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUNFYOCZSWNWFH-OJWOGGGRSA-N |
4
Targets
7
Activities
1
Assay Types
17
PK Parameters
20
Publications
0
Known Names
Molecular Properties
576.0
MW (Da)
4.27
ALogP
9
HBA
4
HBD
168.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 9.0 | 9.0 | 1.0 | 3 |
| Plasma kallikrein CHEMBL2000 | Ki | 7.16 | 7.16 | 70.0 | 1 |
| Coagulation factor VII CHEMBL3991 | Ki | 5.5 | 5.5 | 3190.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.41 | 5.245 | 3940.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 12.1 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 13.82 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 13.82 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.25 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 10.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 10.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 6.0 | % | Canis lupus familiaris |
| F | - | % | Rattus norvegicus |
| F | 1.0 | % | Rattus norvegicus |
| Fu | 0.016 | - | Rattus norvegicus |
| T1/2 | 1.5 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Canis lupus familiaris |
| T1/2 | 2.0 | hr | Canis lupus familiaris |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.5 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.267 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 1.0 | nM | 9.0 | Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrat... | 28085275 |
| Coagulation factor XI | Ki | = | 1.0 | nM | 9.0 | Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mi... | 28687203 |
| Coagulation factor XI | Ki | = | 1.0 | nM | 9.0 | Inhibition of recombinant human activated coagulation factor XI using pyro-Glu-P... | 31932224 |
| Plasma kallikrein | Ki | = | 70.0 | nM | 7.16 | Inhibition of human plasma kallikrein using H-(D)-Pro-Phe-Arg-pNA as substrate a... | 28085275 |
| Coagulation factor VII | Ki | = | 3190.0 | nM | 5.5 | Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substra... | 28085275 |
| Unchecked | Ki | = | 3940.0 | nM | 5.41 | Inhibition of human chymotrypsin using MeO-SucArg-Pro-Tyr-pNA as substrate after... | 28085275 |
| Unchecked | Ki | = | 8390.0 | nM | 5.08 | Inhibition of human trypsin using N-benzoyl-Ile-Glu-(OH,OMe)-Gly-Arg-pNA as subs... | 28085275 |
Literature References
Data from ChEMBL 36 via Core Engine