Compound Detail
CHEMBL1276275
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COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3c(c2)N(CCNC(C)=O)CCC3)cc1
Basic Information
| ChEMBL ID | CHEMBL1276275 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKAHCPSTICMMFK-ILFWFZRHSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
1
Known Names
Molecular Properties
601.8
MW (Da)
5.23
ALogP
7
HBA
2
HBD
81.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 10.41 | 10.0133 | 0.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.039 | nM | 10.41 | Inhibition of human recombinant rennin in buffer assessed as accumulation of ang... | 19358611 |
| Renin | IC50 | = | 0.039 | nM | 10.41 | Inhibition of human recombinant renin in buffer | 20731374 |
| Renin | IC50 | = | 0.6 | nM | 9.22 | Inhibition of renin in plasma | 20731374 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20731374 | 10.1021/jm901885s | Renin | 2 |
| 20731374 | 10.1021/jm901885s | No relevant target | 2 |
| 19358611 | 10.1021/jm900022f | Renin | 1 |
Data from ChEMBL 36 via Core Engine