Compound Detail
CHEMBL419449
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O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCCc2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL419449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WURLDWQYIPYVLC-NOZRDPDXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
2.75
ALogP
5
HBA
2
HBD
110.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptase CHEMBL2095193 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Serine protease 1 CHEMBL3769 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptase | IC50 | = | 5.0 | nM | 8.3 | Inhibitory activity against human tryptase | 15081015 |
| Serine protease 1 | IC50 | = | 1300.0 | nM | 5.89 | Inhibitory activity against bovine trypsin | 15081015 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15081015 | 10.1016/j.bmcl.2004.02.012 | Tryptase | 1 |
| 15081015 | 10.1016/j.bmcl.2004.02.012 | Serine protease 1 | 1 |
| 15081015 | 10.1016/j.bmcl.2004.02.012 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine