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Compound Detail

CHEMBL2387453

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

Basic Information

ChEMBL ID CHEMBL2387453
Phase Preclinical
Structure Type MOL
InChI Key AKPKEPNKGHGDBE-UWGBBMEKSA-N
Parent Compound CHEMBL3040005
Active Moiety CHEMBL3040005
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

497.1
MW (Da)
2.01
ALogP
6
HBA
4
HBD
119.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H45ClN4O8
MW 613.15
Aromatic Rings 1
Heavy Atoms 34
NP-Likeness -0.33

Activity Summary

IC50 2 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 IC50 8.8 8.8 1.6 1
Renin
CHEMBL2046264
 IC50 8.28 8.28 5.2 1

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 = 5.2 nM 8.28 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 Heart 8
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