Compound Detail
CHEMBL536972
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Cl.NCCCC[C@H](NC(=O)c1ccc(F)c(F)c1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL536972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQXHDVFOGPLGCK-SNYZSRNZSA-N |
| Parent Compound | CHEMBL1188643 |
| Active Moiety | CHEMBL1188643 |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
617.5
MW (Da)
5.98
ALogP
7
HBA
2
HBD
120.3
PSA (Ų)
0.13
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptase beta-1 CHEMBL2617 | Ki | 8.12 | 7.26 | 7.6 | 2 |
| Tryptase CHEMBL4749 | Ki | 6.44 | 6.44 | 365.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 6.04 | 6.04 | 910.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 5.48 | 5.48 | 3300.0 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 4.08 | 4.08 | 83000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptase beta-1 | Ki | = | 7.6 | nM | 8.12 | Inhibition of human B tryptase | 16644215 |
| Tryptase | Ki | = | 365.0 | nM | 6.44 | Inhibition of mouse tryptase | 16644215 |
| Tryptase beta-1 | Ki | = | 400.0 | nM | 6.4 | Inhibition of monkey tryptase | 16644215 |
| Plasminogen | Ki | = | 910.0 | nM | 6.04 | Inhibition of plasmin | 16644215 |
| Trypsin | Ki | = | 3300.0 | nM | 5.48 | Inhibition of trypsin | 16644215 |
| Plasma kallikrein | Ki | = | 83000.0 | nM | 4.08 | Inhibition of kallikrein | 16644215 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16644215 | 10.1016/j.bmcl.2006.04.013 | Tryptase beta-1 | 2 |
| 16644215 | 10.1016/j.bmcl.2006.04.013 | Unchecked | 2 |
| 16644215 | 10.1016/j.bmcl.2006.04.013 | Urokinase-type plasminogen activator | 1 |
| 16644215 | 10.1016/j.bmcl.2006.04.013 | Trypsin | 1 |
| 16644215 | 10.1016/j.bmcl.2006.04.013 | Prothrombin | 1 |
| 16644215 | 10.1016/j.bmcl.2006.04.013 | Plasminogen | 1 |
| 16644215 | 10.1016/j.bmcl.2006.04.013 | Plasma kallikrein | 1 |
| 16644215 | 10.1016/j.bmcl.2006.04.013 | Vitamin K-dependent protein C | 1 |
| 16644215 | 10.1016/j.bmcl.2006.04.013 | Chymotrypsinogen B | 1 |
| 16644215 | 10.1016/j.bmcl.2006.04.013 | Chymase | 1 |
| 16644215 | 10.1016/j.bmcl.2006.04.013 | Coagulation factor XI | 1 |
| 16644215 | 10.1016/j.bmcl.2006.04.013 | Granzyme K | 1 |
| 16644215 | 10.1016/j.bmcl.2006.04.013 | Tryptase | 1 |
| 16644215 | 10.1016/j.bmcl.2006.04.013 | Cathepsin G | 1 |
| 16644215 | 10.1016/j.bmcl.2006.04.013 | Coagulation factor VII | 1 |
| 16644215 | 10.1016/j.bmcl.2006.04.013 | Coagulation factor X | 1 |
| 16644215 | 10.1016/j.bmcl.2006.04.013 | Coagulation factor IX | 1 |
Data from ChEMBL 36 via Core Engine