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Compound Detail

CHEMBL127931

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CC(C)CC(NC(=O)CC(O)C(CC1CCCCC1)NC(=O)CCC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(CN)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL127931
Phase Preclinical
Structure Type MOL
InChI Key VRJLGQJDRSVEKS-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

752.0
MW (Da)
4.78
ALogP
8
HBA
7
HBD
192.1
PSA (Ų)
0.10
QED
2
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H65N5O7
MW 752.01
Aromatic Rings 2
Heavy Atoms 54
NP-Likeness 0.09

Activity Summary

IC50 1 meas. best 7.66
Ki 1 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 IC50 7.66 7.66 22.0 1
Unchecked
CHEMBL612545
 Ki 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin IC50 = 22.0 nM 7.66 Inhibitory concentration of compound against renin human plasma 8254610
Unchecked Ki = 16000.0 nM 4.8 Binding affinity of compound against endothiapepsin 8254610

Literature References

PubMed DOI Target Context # Activities
8254610 10.1021/jm00076a008 Renin 1
8254610 10.1021/jm00076a008 Unchecked 1

Data from ChEMBL 36 via Core Engine