Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2048563

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COCCCOc1ccccc1N1CC(C)(C)N(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O.O=C(O)/C=C/C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2048563
Phase Preclinical
Structure Type MOL
InChI Key CCWGAQXMRKCPOK-WLHGVMLRSA-N
Parent Compound CHEMBL2078701
Active Moiety CHEMBL2078701
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

577.8
MW (Da)
1.51
ALogP
8
HBA
4
HBD
160.4
PSA (Ų)
0.22
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 C34H55N5O10
MW 693.84
Aromatic Rings 1
Heavy Atoms 41
NP-Likeness -0.23

Activity Summary

IC50 2 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 IC50 8.48 8.48 3.3 1
Renin
CHEMBL2046264
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin IC50 = 3.3 nM 8.48 Inhibition of human purified renin 22726934
Renin IC50 = 10.0 nM 8.0 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