Compound Detail
CHEMBL3818999
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N#C[C@@H]1CCCN1C(=O)[C@H]1CC=C[C@@H]2CN(NC(=O)OCc3ccccc3)C(=O)[C@H]21
Basic Information
| ChEMBL ID | CHEMBL3818999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUMGWQCSLZQYOI-YDZRNGNQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
408.5
MW (Da)
1.99
ALogP
5
HBA
1
HBD
102.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prolyl endopeptidase CHEMBL3202 | Ki | 4.1 | 4.1 | 80000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prolyl endopeptidase | Ki | = | 80000.0 | nM | 4.1 | Inhibition of human POP expressed in Escherichia coli BL21 pre-incubated for 30 ... | 26619267 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26619267 | 10.1021/acs.jmedchem.5b01296 | Prolyl endopeptidase | 1 |
Data from ChEMBL 36 via Core Engine