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Compound Detail

CHEMBL2387449

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Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCC(C)(C)C)CC1=O.O=C(O)/C=C/C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2387449
Phase Preclinical
Structure Type MOL
InChI Key YMDGKVKOOQXIMK-UWGBBMEKSA-N
Parent Compound CHEMBL3040030
Active Moiety CHEMBL3040030
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

464.6
MW (Da)
2.44
ALogP
5
HBA
3
HBD
98.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H45FN4O7
MW 580.70
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness -0.61

Activity Summary

IC50 2 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 IC50 8.96 8.96 1.1 1
Renin
CHEMBL2046264
 IC50 8.47 8.47 3.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin IC50 = 1.1 nM 8.96 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