Compound Detail
CHEMBL400431
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
Basic Information
| ChEMBL ID | CHEMBL400431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPAPODFGOZXFLG-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
385.5
MW (Da)
2.41
ALogP
7
HBA
2
HBD
116.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.6667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 90.0 | nM | 7.05 | Inhibition of human renin by fluorescent tGFP assay | 17574423 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17574423 | 10.1016/j.bmc.2007.05.069 | Renin | 1 |
| 17574423 | 10.1016/j.bmc.2007.05.069 | Liver microsomes | 1 |
| 17574423 | 10.1016/j.bmc.2007.05.069 | No relevant target | 1 |
| 17574423 | 10.1016/j.bmc.2007.05.069 | Cytochrome P450 3A4 | 1 |
| 17574423 | 10.1016/j.bmc.2007.05.069 | Caco-2 | 1 |
| 17574423 | 10.1016/j.bmc.2007.05.069 | Cytochrome P450 2D6 | 1 |
| 17574423 | 10.1016/j.bmc.2007.05.069 | Cytochrome P450 2C9 | 1 |
| 28601508 | 10.1016/j.bmc.2017.05.032 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine