Compound Detail
CHEMBL390196
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COC[C@@H](O)CO[C@@H]1CNC[C@H](OCc2cc(OC)c3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2OC)cc1
Basic Information
| ChEMBL ID | CHEMBL390196 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSAUOOQLSGAVDH-YYZIUVEKSA-N |
1
Targets
8
Activities
1
Assay Types
3
PK Parameters
9
Publications
1
Known Names
Molecular Properties
645.8
MW (Da)
5.51
ALogP
9
HBA
2
HBD
96.9
PSA (Ų)
0.14
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 10.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 10.17 | 9.11 | 0.1 | 8 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 6.0 | % | Canis lupus familiaris |
| F | 6.0 | % | Canis lupus familiaris |
| F | 6.0 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.067 | nM | 10.17 | Inhibition of renin | 17482464 |
| Renin | IC50 | = | 0.067 | nM | 10.17 | Inhibition of human recombinant renin in buffer | 20731374 |
| Renin | IC50 | = | 0.067 | nM | 10.17 | Inhibition of recombinant human renin | 35939295 |
| Renin | IC50 | = | 0.067 | nM | 10.17 | Inhibition of human recombinant renin | 35978678 |
| Renin | IC50 | = | 8.9 | nM | 8.05 | Inhibition of renin in plasma | 20731374 |
| Renin | IC50 | = | 8.9 | nM | 8.05 | Inhibition of plasma renin (unknown origin) | 23360239 |
| Renin | IC50 | = | 8.9 | nM | 8.05 | Inhibition of human plasma renin | 35939295 |
| Renin | IC50 | = | 8.9 | nM | 8.05 | Inhibition of renin activity in human plasma | 35978678 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20731374 | 10.1021/jm901885s | Renin | 2 |
| 20731374 | 10.1021/jm901885s | No relevant target | 2 |
| 35939295 | 10.1021/acs.jmedchem.2c00834 | Renin | 2 |
| 35978678 | 10.1021/acsmedchemlett.2c00280 | Renin | 2 |
| 17482464 | 10.1016/j.bmcl.2007.04.052 | Renin | 1 |
| 20731374 | 10.1021/jm901885s | Canis familiaris | 1 |
| 23360239 | 10.1021/jm301706j | Renin | 1 |
| 35939295 | 10.1021/acs.jmedchem.2c00834 | ADMET | 1 |
| 35978678 | 10.1021/acsmedchemlett.2c00280 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine