Compound Detail
CHEMBL3699161
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COC(=O)Nc1ccc2c(c1)CCCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
Basic Information
| ChEMBL ID | CHEMBL3699161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUJRFNXSGQXHIC-NWMLYGLHSA-N |
1
Targets
5
Activities
1
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
561.0
MW (Da)
5.26
ALogP
8
HBA
3
HBD
139.7
PSA (Ų)
0.28
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 7.47 | 7.388 | 34.0 | 5 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 256.96 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 0.04333 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 12.0 | % | Canis lupus familiaris |
| T1/2 | 3.2 | hr | Canis lupus familiaris |
| T1/2 | 2.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 34.0 | nM | 7.47 | In Vitro Assay: The effectiveness of compounds of the present invention as inhib... | - |
| Coagulation factor XI | Ki | = | 34.0 | nM | 7.47 | In Vitro Assay: Factor XIa determinations were made in 50 mM HEPES buffer at pH ... | - |
| Coagulation factor XI | Ki | = | 34.0 | nM | 7.47 | Factor XIa assay : The effectiveness of compounds of the present invention as in... | - |
| Coagulation factor XI | Ki | = | 34.0 | nM | 7.47 | In Vitro Assays: Factor XIa determinations were made in 50 mM HEPES buffer at pH... | - |
| Coagulation factor XI | Ki | = | 87.0 | nM | 7.06 | Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrat... | 28085275 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28085275 | 10.1021/acs.jmedchem.6b01460 | Canis familiaris | 5 |
| 28085275 | 10.1021/acs.jmedchem.6b01460 | Plasma | 2 |
| 28085275 | 10.1021/acs.jmedchem.6b01460 | Coagulation factor XI | 1 |
| 28085275 | 10.1021/acs.jmedchem.6b01460 | Liver | 1 |
Data from ChEMBL 36 via Core Engine