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Compound Detail

CHEMBL595637

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C[C@@H](C#N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL595637
Phase Preclinical
Structure Type MOL
InChI Key JUWDJSMVABCRNF-YJBOKZPZSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
2.55
ALogP
4
HBA
2
HBD
91.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N3O3
MW 351.41
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.45

Activity Summary

IC50 2 meas. best 4.8
Ki 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Papain
CHEMBL4779
 Ki 5.66 5.66 2200.0 1
Unchecked
CHEMBL612545
 IC50 4.8 4.675 16000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Papain Ki = 2200.0 nM 5.66 Inhibition of Carica papaya papain by microtiter plate spectrofluorimetry 19913414
Unchecked IC50 = 16000.0 nM 4.8 Inhibition of Plasmodium falciparum recombinant falcipain-3 by microtiter plate ... 19913414
Unchecked IC50 = 28000.0 nM 4.55 Inhibition of Plasmodium falciparum recombinant falcipain-2 by microtiter plate ... 19913414

Literature References

PubMed DOI Target Context # Activities
19913414 10.1016/j.bmcl.2009.10.122 Plasmodium falciparum 2
19913414 10.1016/j.bmcl.2009.10.122 Unchecked 2
19913414 10.1016/j.bmcl.2009.10.122 Papain 1
26985300 10.1021/acsmedchemlett.5b00474 Cathepsin B 1

Data from ChEMBL 36 via Core Engine