Compound Detail
CHEMBL2204739
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CC(C)CC(CC(C)C)NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1.O=C(O)/C=C/C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2204739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRYNSJYVPQFOGQ-LDWSLUENSA-N |
| Parent Compound | CHEMBL2220069 |
| Active Moiety | CHEMBL2220069 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
491.1
MW (Da)
4.32
ALogP
4
HBA
2
HBD
64.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.8
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 1.6 | nM | 8.8 | Inhibition of recombinant human renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-L... | 23122821 |
| Renin | IC50 | = | 1.6 | nM | 8.8 | Inhibition of trypsin-activated human recombinant renin using (Arg-Glu(EDANS)-Il... | 23886807 |
| Renin | IC50 | = | 10.0 | nM | 8.0 | Inhibition of renin in cynomolgus monkey plasma after 60 mins by competitive rad... | 23122821 |
| Renin | IC50 | = | 10.0 | nM | 8.0 | Inhibition of cynomolgus monkey plasma renin assessed as angiotensin 1 level aft... | 23886807 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23886807 | 10.1016/j.bmc.2013.06.057 | Renin | 3 |
| 23122821 | 10.1016/j.bmcl.2012.09.103 | Renin | 2 |
Data from ChEMBL 36 via Core Engine