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Compound Detail

CHEMBL2181022

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COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2181022
Phase Preclinical
Structure Type MOL
InChI Key NXDIWJUYMKBICN-QDBLDGTHSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

1041.3
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C55H76N8O12
MW 1041.26

Activity Summary

IC50 7 meas. best 10.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin D
CHEMBL2581
 IC50 10.11 10.11 0.1 2
Cathepsin E
CHEMBL3092
 IC50 9.14 9.14 0.7 2
Beta-secretase 1
CHEMBL4822
 IC50 7.27 7.27 54.2 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin D IC50 = 0.0783 nM 10.11 Inhibition of cathepsin D by fluorescence assay 23181502
Cathepsin D IC50 = 0.0783 nM 10.11 Inhibition of recombinant human liver Cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-... 35121401
Cathepsin E IC50 = 0.724 nM 9.14 Inhibition of cathepsin E by fluorescence assay 23181502
Cathepsin E IC50 = 0.724 nM 9.14 Inhibition of Cathepsin E (unknown origin) using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe... 35121401
Beta-secretase 1 IC50 = 54.2 nM 7.27 Inhibition of BACE1 by fluorescence assay 23181502
Beta-secretase 1 IC50 = 54.2 nM 7.27 Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay 25842365
Beta-secretase 1 IC50 = 54.2 nM 7.27 Inhibition of BACE1 (unknown origin) using Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-P... 35121401

Literature References

PubMed DOI Target Context # Activities
23181502 10.1021/jm301630s Beta-secretase 1 2
35121401 10.1016/j.bmc.2022.116646 MDA-MB-231 2
23181502 10.1021/jm301630s Gamma-secretase 1
23181502 10.1021/jm301630s Unchecked 1
23181502 10.1021/jm301630s Cathepsin E 1
23181502 10.1021/jm301630s Cathepsin D 1
25842365 10.1016/j.bmc.2015.03.034 Beta-secretase 1 1
35121401 10.1016/j.bmc.2022.116646 Cathepsin D 1
35121401 10.1016/j.bmc.2022.116646 Cathepsin E 1
35121401 10.1016/j.bmc.2022.116646 Beta-secretase 1 1
35121401 10.1016/j.bmc.2022.116646 A549 1
35121401 10.1016/j.bmc.2022.116646 HepG2 1

Data from ChEMBL 36 via Core Engine