Compound Detail
CHEMBL100213
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N#Cc1cc(C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)no1
Basic Information
| ChEMBL ID | CHEMBL100213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMJJLRQHUQIIAJ-OALUTQOASA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
422.4
MW (Da)
2.52
ALogP
7
HBA
0
HBD
116.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prolyl endopeptidase CHEMBL3202 | Ki | 8.12 | 7.77 | 7.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prolyl endopeptidase | Ki | = | 7.5 | nM | 8.12 | In vitro inhibitory activity determined against prolyl oligopeptidase (Tc80) in ... | 14611847 |
| Prolyl endopeptidase | Ki | = | 38.0 | nM | 7.42 | In vitro inhibitory activity determined against prolyl oligopeptidase (PO) in hu... | 14611847 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14611847 | 10.1016/s0960-894x(03)00579-1 | Prolyl endopeptidase | 2 |
Data from ChEMBL 36 via Core Engine