Compound Detail
CHEMBL4129081
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COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nnn1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4129081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEGBKNMSWABOBA-VWNXMTODSA-N |
1
Targets
3
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
526.7
MW (Da)
2.17
ALogP
8
HBA
1
HBD
101.8
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 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 9.4 | 9.1967 | 0.4 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3.5 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 18.4 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 92.4 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 1.9 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.4 | nM | 9.4 | Inhibition of renin in human plasma by radioimmunoassay | 29754833 |
| Renin | IC50 | = | 0.65 | nM | 9.19 | Inhibition of recombinant human renin using angiotensinogen as substrate pretrea... | 29754833 |
| Renin | IC50 | = | 1.0 | nM | 9.0 | 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