Compound Detail
CHEMBL2387552
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CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccc(F)cc1.O=C(O)/C=C/C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2387552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZTWKHKHRXMGMY-AGDLHLBKSA-N |
| Parent Compound | CHEMBL3039961 |
| Active Moiety | CHEMBL3039961 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
505.0
MW (Da)
3.65
ALogP
5
HBA
3
HBD
98.9
PSA (Ų)
0.48
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 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 human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-L... | 23598247 |
| Renin | IC50 | = | 3.4 | nM | 8.47 | Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA | 23598247 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23598247 | 10.1016/j.bmc.2013.03.022 | Renin | 3 |
| 23598247 | 10.1016/j.bmc.2013.03.022 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine