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Compound Detail

CHEMBL2048701

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COc1ccc(Cl)c(N2CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC2=O)c1.O=C(O)/C=C/C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2048701
Phase Preclinical
Structure Type MOL
InChI Key VPUWMBDWXWIPIU-ZOEOTTPFSA-N
Parent Compound CHEMBL2079470
Active Moiety CHEMBL2079470
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

554.1
MW (Da)
1.75
ALogP
7
HBA
4
HBD
151.2
PSA (Ų)
0.31
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H48ClN5O9
MW 670.20
Aromatic Rings 1
Heavy Atoms 38
NP-Likeness -0.27

Activity Summary

IC50 2 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 IC50 8.62 8.62 2.4 1
Renin
CHEMBL2046264
 IC50 7.48 7.48 33.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin IC50 = 2.4 nM 8.62 Inhibition of human purified renin 22726934
Renin IC50 = 33.0 nM 7.48 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