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Compound Detail

CHEMBL3357957

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N#CCNC(=O)[C@H](CCc1ccc(O)cc1)NC(=O)c1ccc(CN=[N+]=[N-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3357957
Phase Preclinical
Structure Type MOL
InChI Key BDOILNKOSNNEMJ-SFHVURJKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
2.57
ALogP
5
HBA
3
HBD
151.0
PSA (Ų)
0.26
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N6O3
MW 392.42
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.30

Activity Summary

IC50 1 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Papain
CHEMBL4779
 IC50 6.01 6.01 980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Papain IC50 = 980.0 nM 6.01 Inhibition of papaya papain using Z-Phe-Arg-pNA substrate by spectrophotometry 24972724

Literature References

PubMed DOI Target Context # Activities
24972724 10.1016/j.bmc.2014.06.001 Papain 1

Data from ChEMBL 36 via Core Engine