Compound Detail
CHEMBL539088
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Cl.NCCCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL539088 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDNFGYZWOYCKLC-SNYZSRNZSA-N |
| Parent Compound | CHEMBL1189622 |
| Active Moiety | CHEMBL1189622 |
3
Targets
4
Activities
1
Assay Types
8
PK Parameters
5
Publications
0
Known Names
Molecular Properties
599.5
MW (Da)
5.84
ALogP
7
HBA
2
HBD
120.3
PSA (Ų)
0.14
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptase beta-1 CHEMBL2617 | Ki | 8.6 | 7.5 | 2.5 | 2 |
| Tryptase CHEMBL4749 | Ki | 6.44 | 6.44 | 365.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 179.85 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 45.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1010.0 | nM | Rattus norvegicus |
| F | 9.0 | % | Rattus norvegicus |
| MRT | 2.883 | hr | Rattus norvegicus |
| T1/2 | 2.25 | hr | Rattus norvegicus |
| T1/2 | 2.9 | hr | Rattus norvegicus |
| Vd | 0.457 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptase beta-1 | Ki | = | 2.5 | nM | 8.6 | 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 |
| Trypsin | Ki | = | 1100.0 | nM | 5.96 | Inhibition of trypsin | 16644215 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16644215 | 10.1016/j.bmcl.2006.04.013 | Rattus norvegicus | 10 |
| 16644215 | 10.1016/j.bmcl.2006.04.013 | Tryptase beta-1 | 2 |
| 16644215 | 10.1016/j.bmcl.2006.04.013 | Tryptase | 1 |
| 16644215 | 10.1016/j.bmcl.2006.04.013 | Unchecked | 1 |
| 16644215 | 10.1016/j.bmcl.2006.04.013 | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine