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Compound Detail

CHEMBL2387444

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CC(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(C)C.O=C(O)/C=C/C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2387444
Phase Preclinical
Structure Type MOL
InChI Key PXFWKFACTZMARS-ZOEOTTPFSA-N
Parent Compound CHEMBL3039894
Active Moiety CHEMBL3039894
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

481.1
MW (Da)
2.89
ALogP
5
HBA
3
HBD
98.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H45ClN4O7
MW 597.15
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness -0.27

Activity Summary

IC50 2 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 IC50 8.85 8.85 1.4 1
Renin
CHEMBL2046264
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin IC50 = 1.4 nM 8.85 Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-L... 23598247
Renin IC50 = 4.0 nM 8.4 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