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Compound Detail

CHEMBL1783185

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CCCCNC(=O)C(C)CC(O)C(N)CC(C)(C)CC(=O)N1CC(C(=O)OC)Cc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1783185
Phase Preclinical
Structure Type MOL
InChI Key VROPGBJWKDHPPG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

489.7
MW (Da)
2.80
ALogP
6
HBA
3
HBD
122.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H43N3O5
MW 489.66
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness -0.31

Activity Summary

IC50 1 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 IC50 9.1 9.1 0.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin IC50 = 0.8 nM 9.1 Inhibition of human renin 21497958

Literature References

PubMed DOI Target Context # Activities
21497958 10.1016/j.ejmech.2011.03.035 Renin 1

Data from ChEMBL 36 via Core Engine