Compound Detail
CHEMBL4129831
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COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)cnc1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4129831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZIIDCYRLVLIBY-RPBOFIJWSA-N |
1
Targets
3
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
525.7
MW (Da)
2.91
ALogP
7
HBA
1
HBD
88.9
PSA (Ų)
0.45
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 8.55 | 8.4633 | 2.8 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | - | Rattus norvegicus |
| AUC | 17.6 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 96.74 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 1.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 2.8 | nM | 8.55 | Inhibition of renin in human plasma by radioimmunoassay | 29754833 |
| Renin | IC50 | = | 3.3 | nM | 8.48 | Inhibition of recombinant human renin using angiotensinogen as substrate pretrea... | 29754833 |
| Renin | IC50 | = | 4.4 | nM | 8.36 | Inhibition of recombinant human renin using angiotensinogen as substrate pretrea... | 29754833 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29754833 | 10.1016/j.bmc.2018.04.051 | Rattus norvegicus | 4 |
| 29754833 | 10.1016/j.bmc.2018.04.051 | Renin | 3 |
| 29754833 | 10.1016/j.bmc.2018.04.051 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine