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Compound Detail

CHEMBL4251480

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CCOC(=O)/C=C/C(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4251480
Phase Preclinical
Structure Type MOL
InChI Key FYNZPHYKPPZBFB-MSTCJZGASA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

542.6
MW (Da)
4.33
ALogP
6
HBA
2
HBD
110.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H34N2O6
MW 542.63
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness 0.02

Activity Summary

IC50 9 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rhodesain
CHEMBL4188
 IC50 7.52 7.515 30.0 2
Procathepsin L
CHEMBL3837
 IC50 7.3 7.3 50.0 1
Cysteine protease falcipain-2
CHEMBL5801
 IC50 7.22 7.22 60.0 1
Cathepsin B
CHEMBL4072
 IC50 7.16 7.16 70.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.03 6.03 930.0 1
Leishmania donovani
CHEMBL367
 IC50 4.9 4.9 12570.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.79 4.79 16080.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.7 4.7 20140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rhodesain IC50 = 30.0 nM 7.52 Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as ... 30037754
Rhodesain IC50 = 30.7 nM 7.51 Inhibition of Trypanosoma brucei rhodesiense rhodesain 30282318
Procathepsin L IC50 = 50.0 nM 7.3 Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate 30037754
Cysteine protease falcipain-2 IC50 = 60.0 nM 7.22 Inhibition of Plasmodium falciparum falcipain-2 using Cbz-Phe-Arg-AMC as substra... 30037754
Cathepsin B IC50 = 70.0 nM 7.16 Inhibition of human cathepsin B using Cbz-Phe-Arg-AMC as substrate 30037754
Trypanosoma brucei rhodesiense IC50 = 930.0 nM 6.03 Antiprotozoal activity against patient derived Trypanosoma brucei rhodesiense ST... 30037754
Leishmania donovani IC50 = 12570.0 nM 4.9 Antileishmanial activity against Leishmania donovani MHOM/ET/67/L82 axenic amast... 30037754
Plasmodium falciparum IC50 = 16080.0 nM 4.79 Antimalarial activity against erythrocytic stage of synchronized Plasmodium falc... 30037754
Trypanosoma cruzi IC50 = 20140.0 nM 4.7 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen strain C2C4 amastig... 30037754

Literature References

PubMed DOI Target Context # Activities
30037754 10.1016/j.bmc.2018.07.015 Rhodesain 3
30037754 10.1016/j.bmc.2018.07.015 Cysteine protease falcipain-2 3
30037754 10.1016/j.bmc.2018.07.015 Procathepsin L 3
30037754 10.1016/j.bmc.2018.07.015 Cathepsin B 3
30037754 10.1016/j.bmc.2018.07.015 HepG2 1
30037754 10.1016/j.bmc.2018.07.015 Leishmania donovani 1
30037754 10.1016/j.bmc.2018.07.015 Trypanosoma cruzi 1
30037754 10.1016/j.bmc.2018.07.015 Trypanosoma brucei rhodesiense 1
30037754 10.1016/j.bmc.2018.07.015 Plasmodium falciparum 1
30037754 10.1016/j.bmc.2018.07.015 Cruzipain 1
30282318 10.1016/j.ejmech.2018.08.079 Rhodesain 1

Data from ChEMBL 36 via Core Engine