Compound Detail
CHEMBL591578
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
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1
Basic Information
| ChEMBL ID | CHEMBL591578 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQRFWBUMHAMLAJ-VJTSUQJLSA-N |
2
Targets
6
Activities
1
Assay Types
14
PK Parameters
9
Publications
0
Known Names
Molecular Properties
523.1
MW (Da)
4.73
ALogP
5
HBA
3
HBD
91.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 9.32 | 9.184 | 0.5 | 5 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 301.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 129.7 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 36.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 11.7 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 179.69 | nM | Rattus norvegicus |
| Cmax | 63.66 | nM | Macaca fascicularis |
| F | 9.4 | % | Rattus norvegicus |
| F | 9.9 | % | Macaca fascicularis |
| F | 9.0 | % | Rattus norvegicus |
| T1/2 | 9.7 | hr | Rattus norvegicus |
| T1/2 | 29.2 | hr | Macaca fascicularis |
| T1/2 | 0.5 | hr | Homo sapiens |
| Tmax | 3.0 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.48 | nM | 9.32 | Inhibition of trypsin-activated human recombinant renin | 19959358 |
| Renin | IC50 | = | 0.48 | nM | 9.32 | Inhibition of human recombinant renin using DABCYL-gamma-Abu-Ile-His-Pro-Phe-His... | 24900262 |
| Renin | IC50 | = | 0.8 | nM | 9.1 | Inhibition of renin in plasma | 20731374 |
| Renin | IC50 | = | 0.82 | nM | 9.09 | Inhibition of human recombinant renin assessed as decrease in plasma renin activ... | 19959358 |
| Renin | IC50 | = | 0.82 | nM | 9.09 | Inhibition of renin in human plasma assessed as formation of angiotensin1 produc... | 24900262 |
| Cytochrome P450 3A4 | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of CYP3A4 using testosterone as substrate in human liver microsome fo... | 24900262 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19959358 | 10.1016/j.bmcl.2009.11.066 | Rattus norvegicus | 8 |
| 19959358 | 10.1016/j.bmcl.2009.11.066 | Cynomolgus monkey | 7 |
| 19959358 | 10.1016/j.bmcl.2009.11.066 | Unchecked | 3 |
| 19959358 | 10.1016/j.bmcl.2009.11.066 | Renin | 2 |
| 24900262 | 10.1021/ml200137x | Renin | 2 |
| 19959358 | 10.1016/j.bmcl.2009.11.066 | Liver microsomes | 1 |
| 20731374 | 10.1021/jm901885s | Renin | 1 |
| 20731374 | 10.1021/jm901885s | Rattus norvegicus | 1 |
| 24900262 | 10.1021/ml200137x | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine