Compound Detail
CHEMBL539086
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Cl.NCCCC[C@H](NC(=O)c1ccco1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL539086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFSMSEJMRNLQDY-BQAIUKQQSA-N |
| Parent Compound | CHEMBL1189620 |
| Active Moiety | CHEMBL1189620 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
571.5
MW (Da)
5.29
ALogP
8
HBA
2
HBD
133.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptase beta-1 CHEMBL2617 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| Trypsin CHEMBL2095204 | Ki | 6.32 | 6.32 | 480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptase beta-1 | Ki | = | 2.3 | nM | 8.64 | Inhibition of human B tryptase | 16644215 |
| Trypsin | Ki | = | 480.0 | nM | 6.32 | Inhibition of trypsin | 16644215 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16644215 | 10.1016/j.bmcl.2006.04.013 | Unchecked | 1 |
| 16644215 | 10.1016/j.bmcl.2006.04.013 | Trypsin | 1 |
| 16644215 | 10.1016/j.bmcl.2006.04.013 | Tryptase beta-1 | 1 |
Data from ChEMBL 36 via Core Engine