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Compound Detail

CHEMBL2048560

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COCCCOc1ccccc1C1CCN(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1.O=C(O)/C=C/C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2048560
Phase Preclinical
Structure Type MOL
InChI Key NTVYWMDWZMDGMO-WLHGVMLRSA-N
Parent Compound CHEMBL2079423
Active Moiety CHEMBL2079423
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

534.7
MW (Da)
2.26
ALogP
7
HBA
4
HBD
140.1
PSA (Ų)
0.24
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H54N4O9
MW 650.81
Aromatic Rings 1
Heavy Atoms 38
NP-Likeness -0.31

Activity Summary

IC50 2 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 IC50 6.43 6.43 370.0 1
Renin
CHEMBL2046264
 IC50 4.9 4.9 12500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin IC50 = 370.0 nM 6.43 Inhibition of human purified renin 22726934
Renin IC50 = 12500.0 nM 4.9 Inhibition of renin in cynomolgus monkey plasma 22726934

Literature References

PubMed DOI Target Context # Activities
22726934 10.1016/j.bmcl.2012.05.092 Renin 2

Data from ChEMBL 36 via Core Engine