Compound Detail
CHEMBL496430
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CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2)C1
Basic Information
| ChEMBL ID | CHEMBL496430 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LGUUOHMUYOBFQP-MAARLIENSA-N |
1
Targets
6
Activities
1
Assay Types
13
PK Parameters
10
Publications
0
Known Names
Molecular Properties
508.1
MW (Da)
5.32
ALogP
4
HBA
3
HBD
73.8
PSA (Ų)
0.33
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 9.33 | 8.605 | 0.5 | 6 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 472.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 615.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 33.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.2 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 143.66 | nM | Rattus norvegicus |
| Cmax | 228.28 | nM | Macaca fascicularis |
| F | 12.9 | % | Rattus norvegicus |
| F | 16.0 | % | Macaca fascicularis |
| F | 13.0 | % | Rattus norvegicus |
| T1/2 | 15.0 | hr | Macaca fascicularis |
| t1/2 | - | - | Rattus norvegicus |
| Tmax | 3.3 | hr | Rattus norvegicus |
| Tmax | 2.7 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.47 | nM | 9.33 | Inhibition of human recombinant renin | 19457666 |
| Renin | IC50 | = | 0.47 | nM | 9.33 | Inhibition of trypsin-activated human recombinant renin | 19959358 |
| Renin | IC50 | = | 0.5 | nM | 9.3 | Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-L... | 21741239 |
| Renin | IC50 | = | 13.0 | nM | 7.89 | Inhibition of human recombinant renin in presence of human plasma by competitive... | 19457666 |
| Renin | IC50 | = | 13.0 | nM | 7.89 | Inhibition of human recombinant renin assessed as decrease in plasma renin activ... | 19959358 |
| Renin | IC50 | = | 13.0 | nM | 7.89 | Inhibition of renin in plasma | 20731374 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19959358 | 10.1016/j.bmcl.2009.11.066 | Rattus norvegicus | 7 |
| 19959358 | 10.1016/j.bmcl.2009.11.066 | Cynomolgus monkey | 7 |
| 19457666 | 10.1016/j.bmcl.2009.04.140 | Renin | 2 |
| 19959358 | 10.1016/j.bmcl.2009.11.066 | Renin | 2 |
| 20731374 | 10.1021/jm901885s | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 21741239 | 10.1016/j.bmcl.2011.06.043 | Renin | 2 |
| 20731374 | 10.1021/jm901885s | Renin | 1 |
| 20731374 | 10.1021/jm901885s | No relevant target | 1 |
| 20731374 | 10.1021/jm901885s | Rattus norvegicus | 1 |
| 21741239 | 10.1016/j.bmcl.2011.06.043 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine