Compound Detail
CHEMBL305457
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O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2cccc(Oc3ccccc3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL305457 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEIDRYJCPUQFTK-RSXGOPAZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
534.6
MW (Da)
2.59
ALogP
6
HBA
2
HBD
119.5
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptase CHEMBL2095193 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Serine protease 1 CHEMBL3769 | IC50 | 6.01 | 6.01 | 970.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptase | IC50 | = | 17.0 | nM | 7.77 | Inhibitory activity against human tryptase | 15081015 |
| Serine protease 1 | IC50 | = | 970.0 | nM | 6.01 | 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