Compound Detail
CHEMBL281299
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O[C@@H]1CNC[C@H](OCc2ccc3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL281299 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQXFNPSHIWXABP-RTOKGZNSSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
5.46
ALogP
5
HBA
2
HBD
60.0
PSA (Ų)
0.27
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 8.19 | 7.02 | 6.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 6.4 | nM | 8.19 | Inhibitory activity against purified recombinant human renin | 10360745 |
| Renin | IC50 | = | 1400.0 | nM | 5.85 | Inhibitory activity against human plasma renin | 10360745 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10360745 | 10.1016/s0960-894x(99)00196-1 | Renin | 3 |
| 10360745 | 10.1016/s0960-894x(99)00196-1 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine