Compound Detail
CHEMBL32002
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COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3c(c2)NCCC3)cc1
Basic Information
| ChEMBL ID | CHEMBL32002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXRWZYYMQOXLII-PPTMTGTBSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
516.7
MW (Da)
5.70
ALogP
6
HBA
2
HBD
61.0
PSA (Ų)
0.30
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 9.68 | 8.4475 | 0.2 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.21 | nM | 9.68 | Inhibition of human recombinant renin in buffer | 20731374 |
| Renin | IC50 | = | 0.67 | nM | 9.17 | Inhibitory activity against purified recombinant human renin | 10360745 |
| Renin | IC50 | = | 31.0 | nM | 7.51 | Inhibition of renin in plasma | 20731374 |
| Renin | IC50 | = | 37.0 | nM | 7.43 | 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 |
| 20731374 | 10.1021/jm901885s | Renin | 2 |
| 20731374 | 10.1021/jm901885s | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine