Compound Detail
CHEMBL2152353
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CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1C2CC3CC1CC(O)(C3)C2.O.O=C(O)/C=C/C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2152353 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYLQXNXWMWAYGD-ZVEMBJARSA-N |
| Parent Compound | CHEMBL2221233 |
| Active Moiety | CHEMBL2221233 |
2
Targets
3
Activities
1
Assay Types
13
PK Parameters
9
Publications
0
Known Names
Molecular Properties
561.2
MW (Da)
2.93
ALogP
6
HBA
4
HBD
119.1
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.05
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 685.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 15500.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 2880.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 3.59 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 181.76 | nM | Macaca fascicularis |
| Cmax | 711.01 | nM | Macaca fascicularis |
| F | 4.1 | % | Macaca fascicularis |
| F | 5.3 | % | Macaca fascicularis |
| T1/2 | 5.1 | hr | Macaca fascicularis |
| T1/2 | 7.8 | hr | Macaca fascicularis |
| T1/2 | 5.4 | hr | Macaca fascicularis |
| Tmax | 3.0 | hr | Macaca fascicularis |
| Tmax | 2.3 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.9 | nM | 9.05 | Inhibition of human recombinant renin compound treated for 10 mins before substr... | 24900544 |
| Renin | IC50 | = | 1.9 | nM | 8.72 | Inhibition of human plasma renin activity after 60 mins by competitive RIA | 24900544 |
| Renin | IC50 | = | 6.3 | nM | 8.2 | Inhibition of cynomolgus monkey plasma renin activity after 60 mins by competiti... | 24900544 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900544 | 10.1021/ml300168e | Cynomolgus monkey | 21 |
| 24900544 | 10.1021/ml300168e | Renin | 3 |
| 24900544 | 10.1021/ml300168e | Unchecked | 2 |
| 24900544 | 10.1021/ml300168e | Salmonella typhimurium | 2 |
| 24900544 | 10.1021/ml300168e | Cathepsin D | 1 |
| 24900544 | 10.1021/ml300168e | Cathepsin E | 1 |
| 24900544 | 10.1021/ml300168e | ADMET | 1 |
| 24900544 | 10.1021/ml300168e | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24900544 | 10.1021/ml300168e | Sodium channel protein type 5 subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine