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Compound Detail

CHEMBL608115

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

Basic Information

ChEMBL ID CHEMBL608115
Phase Preclinical
Structure Type MOL
InChI Key GZBOGFDHJAMENH-HNNXBMFYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
2.11
ALogP
5
HBA
1
HBD
85.7
PSA (Ų)
0.47
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 C17H24N4O3
MW 332.40
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.53

Activity Summary

Ki 5 meas. best 10.19
IC50 4 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 Ki 10.19 10.19 0.1 1
Cathepsin S
CHEMBL2954
 Ki 9.48 9.48 0.3 1
Cathepsin B
CHEMBL4072
 Ki 9.37 9.37 0.4 1
Procathepsin L
CHEMBL3837
 Ki 9.05 9.05 0.9 1
Papain
CHEMBL4779
 Ki 8.09 8.09 8.2 1
Unchecked
CHEMBL612545
 IC50 7.23 6.475 59.0 2
Plasmodium falciparum
CHEMBL364
 IC50 4.8 4.775 16000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K Ki = 0.064 nM 10.19 Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric ... 21128614
Cathepsin S Ki = 0.33 nM 9.48 Inhibition of human cathepsin S after 30 mins by spectrophotometric assay 21128614
Cathepsin B Ki = 0.43 nM 9.37 Inhibition of human recombinant cathepsin B after 30 mins by spectrophotometric ... 21128614
Procathepsin L Ki = 0.9 nM 9.05 Inhibition of human recombinant cathepsin L after 30 mins by spectrophotometric ... 21128614
Papain Ki = 8.2 nM 8.09 Inhibition of Carica papaya papain by microtiter plate spectrofluorimetry 19913414
Unchecked IC50 = 59.0 nM 7.23 Inhibition of Plasmodium falciparum recombinant falcipain-2 by microtiter plate ... 19913414
Unchecked IC50 = 1900.0 nM 5.72 Inhibition of Plasmodium falciparum recombinant falcipain-3 by microtiter plate ... 19913414
Plasmodium falciparum IC50 = 16000.0 nM 4.8 Antimalarial activity against Plasmodium falciparum 3D7 infected in erythrocytes... 19913414
Plasmodium falciparum IC50 = 18000.0 nM 4.75 Antimalarial activity against Plasmodium falciparum Dd2 infected in erythrocytes... 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
21128614 10.1021/jm101272p Procathepsin L 1
21128614 10.1021/jm101272p Cathepsin S 1
21128614 10.1021/jm101272p Cathepsin K 1
21128614 10.1021/jm101272p Cathepsin B 1

Data from ChEMBL 36 via Core Engine