Compound Detail
CHEMBL449310
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C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(CO)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)[C@](C)(C(=O)OC)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL449310 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZFWHMKAQGWDTK-RPSYARDLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
528.8
MW (Da)
6.72
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.32
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prolyl endopeptidase CHEMBL3202 | IC50 | 4.24 | 4.24 | 57430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prolyl endopeptidase | IC50 | = | 57430.0 | nM | 4.24 | Inhibition of prolyl endopeptidase | 15730241 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15730241 | 10.1021/np040142x | Prolyl endopeptidase | 1 |
Data from ChEMBL 36 via Core Engine