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Compound Detail

CHEMBL2048570

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Cc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](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 CHEMBL2048570
Phase Preclinical
Structure Type MOL
InChI Key UCTCHMPKMJRYOA-QWGISHHCSA-N
Parent Compound CHEMBL2078723
Active Moiety CHEMBL2078723
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

503.7
MW (Da)
1.40
ALogP
6
HBA
4
HBD
142.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H49N5O8
MW 619.76
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness -0.23

Activity Summary

IC50 2 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 IC50 8.77 8.77 1.7 1
Renin
CHEMBL2046264
 IC50 7.62 7.62 24.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin IC50 = 1.7 nM 8.77 Inhibition of human purified renin 22726934
Renin IC50 = 24.0 nM 7.62 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