Compound Detail
CHEMBL3398642
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COC(=O)Nc1ccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL3398642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQHFFACTAJVDNI-WXQAMHPUSA-N |
5
Targets
6
Activities
1
Assay Types
7
PK Parameters
16
Publications
0
Known Names
Molecular Properties
569.0
MW (Da)
5.00
ALogP
8
HBA
3
HBD
139.7
PSA (Ų)
0.21
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 8.17 | 8.17 | 6.7 | 2 |
| Plasma kallikrein CHEMBL2000 | Ki | 6.62 | 6.62 | 240.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.82 | 5.82 | 1500.0 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | Ki | 4.77 | 4.77 | 17000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 17.07 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 20.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 0.35 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 10.4 | % | Canis lupus familiaris |
| F | 10.0 | % | Canis lupus familiaris |
| T1/2 | 2.4 | hr | Canis lupus familiaris |
| T1/2 | 2.4 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 6.7 | nM | 8.17 | Inhibition of human coagulation factor 11a at 25 degC | 25728130 |
| Coagulation factor XI | Ki | = | 6.7 | nM | 8.17 | Competitive inhibition of human coagulation factor 11a assessed as reduction in ... | 27073051 |
| Plasma kallikrein | Ki | = | 240.0 | nM | 6.62 | Inhibition of plasma kallikrein (unknown origin) | 25728130 |
| Unchecked | Ki | = | 1300.0 | nM | 5.89 | Inhibition of chymotrypsin (unknown origin) | 25728130 |
| Coagulation factor X | Ki | = | 1500.0 | nM | 5.82 | Inhibition of coagulation factor 10a (unknown origin) | 25728130 |
| Tissue-type plasminogen activator | Ki | = | 17000.0 | nM | 4.77 | Inhibition of TPA (unknown origin) | 25728130 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27073051 | 10.1016/j.bmc.2016.03.062 | Canis familiaris | 5 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Canis familiaris | 4 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Trypsin | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Coagulation factor XI | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Plasma | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Coagulation factor VII | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Coagulation factor IX | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Coagulation factor X | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Prothrombin | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Plasma kallikrein | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Kallikrein-1 | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Unchecked | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Plasminogen | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Tissue-type plasminogen activator | 1 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Coagulation factor XI | 1 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine