Compound Detail
CHEMBL3889771
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CCCCCCc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
Basic Information
| ChEMBL ID | CHEMBL3889771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVIGGJLXXAWWJX-PKTZIBPZSA-N |
1
Targets
3
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
515.7
MW (Da)
3.83
ALogP
6
HBA
1
HBD
87.7
PSA (Ų)
0.48
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 7.62 | 7.5667 | 24.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 20.9 | ng.hr/Kg | Rattus norvegicus |
| AUC | 20.9 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 42.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 40.12 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 40.12 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 5.0 | % | Rattus norvegicus |
| F | 5.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 24.0 | nM | 7.62 | Inhibition of recombinant human renin using angiotensinogen as substrate pretrea... | 29754833 |
| Renin | IC50 | = | 29.0 | nM | 7.54 | Inhibition of recombinant human preprorenin expressed in human 293F cells using ... | 27774132 |
| Renin | IC50 | = | 29.0 | nM | 7.54 | 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 |
| 27774132 | 10.1021/acsmedchemlett.6b00251 | ADMET | 3 |
| 29754833 | 10.1016/j.bmc.2018.04.051 | Renin | 3 |
| 27774132 | 10.1021/acsmedchemlett.6b00251 | Renin | 2 |
| 29754833 | 10.1016/j.bmc.2018.04.051 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine