Compound Detail
CHEMBL507031
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CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@H](C)C[C@]3(O)C(=O)[C@@]3(C)OC(C)(C)[C@@H](C=C[C@H]1OC(=O)c1ccccc1)[C@H]23
Basic Information
| ChEMBL ID | CHEMBL507031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVKOYCRXRKIGIP-JVQHIIJCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
612.7
MW (Da)
2.96
ALogP
11
HBA
1
HBD
151.7
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prolyl endopeptidase CHEMBL6043 | IC50 | 4.77 | 4.77 | 16900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prolyl endopeptidase | IC50 | = | 16900.0 | nM | 4.77 | Inhibition of Flavobacterium meningosepticum propyl endopeptidase | 14510601 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14510601 | 10.1021/np020186a | Prolyl endopeptidase | 1 |
Data from ChEMBL 36 via Core Engine