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Compound Detail

CHEMBL4163078

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CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)OC(=O)[C@H](Cc1ccccc1)N(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4163078
Phase Preclinical
Structure Type MOL
InChI Key FVCUETVFTFPUEO-CHLGYZHBSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

1134.4
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C59H91N9O13
MW 1134.43

Activity Summary

IC50 9 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin E
CHEMBL3092
 IC50 9.3 7.075 0.5 4
Cathepsin D
CHEMBL2581
 IC50 8.26 6.512 5.5 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin E IC50 = 0.5 nM 9.3 Inhibition of recombinant human C-terminal His10-tagged cathepsin E (Gln18 to Pr... 29087712
Cathepsin D IC50 = 5.5 nM 8.26 Inhibition of cathepsin D in human MDA-MB-231 cell lysates using Mca-Gly-Lys-Pro... 29087712
Cathepsin D IC50 = 50.0 nM 7.3 Inhibition of human liver cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-PhePhe-Arg-L... 29087712
Cathepsin D IC50 = 100.0 nM 7.0 Inhibition of secreted cathepsin D in human MDA-MB-231 cells using Mca-Gly-Lys-P... 29087712
Cathepsin E IC50 = 100.0 nM 7.0 Inhibition of secreted cathepsin E in human MDA-MB-231 cells using Mca-Gly-Lys-P... 29087712
Cathepsin E IC50 = 1000.0 nM 6.0 Inhibition of cathepsin E in human MDA-MB-231 cells using Mca-Gly-Lys-Pro-Ile-Le... 29087712
Cathepsin E IC50 = 1000.0 nM 6.0 Inhibition of cathepsin E in human MDA-MB-231 cells using Mca-Gly-Lys-Pro-Ile-Le... 29087712
Cathepsin D IC50 = 10000.0 nM 5.0 Inhibition of cathepsin D in human MDA-MB-231 cells using Mca-Gly-Lys-Pro-Ile-Le... 29087712
Cathepsin D IC50 = 10000.0 nM 5.0 Inhibition of cathepsin D in human MDA-MB-231 cells using Mca-Gly-Lys-Pro-Ile-Le... 29087712

Literature References

PubMed DOI Target Context # Activities
29087712 10.1021/acs.jnatprod.7b00551 Cathepsin D 14
29087712 10.1021/acs.jnatprod.7b00551 Cathepsin E 4
29087712 10.1021/acs.jnatprod.7b00551 Unchecked 2
29087712 10.1021/acs.jnatprod.7b00551 MDA-MB-231 2

Data from ChEMBL 36 via Core Engine