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Compound Detail

CHEMBL2181015

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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)[C@H](C)O)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2181015
Phase Preclinical
Structure Type MOL
InChI Key WFMVRFNXMBGKEW-HVGQEOIXSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

979.2
MW (Da)
0.35
ALogP
12
HBA
7
HBD
287.2
PSA (Ų)
0.06
QED
3
Ro5 Violations
26
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C50H74N8O12
MW 979.19
Aromatic Rings 2
Heavy Atoms 70
NP-Likeness 0.17

Activity Summary

IC50 9 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin E
CHEMBL3092
 IC50 8.05 7.47 9.0 3
Cathepsin D
CHEMBL2581
 IC50 7.3 6.9267 50.0 3
Beta-secretase 1
CHEMBL4822
 IC50 7.1 6.8467 80.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin E IC50 = 9.0 nM 8.05 Inhibition of human recombinant cathepsin E using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Ph... 27211244
Cathepsin D IC50 = 50.0 nM 7.3 Inhibition of human liver cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-... 27211244
Cathepsin E IC50 = 66.0 nM 7.18 Inhibition of cathepsin E by fluorescence assay 23181502
Cathepsin E IC50 = 66.0 nM 7.18 Inhibition of Cathepsin E (unknown origin) using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe... 35121401
Beta-secretase 1 IC50 = 80.0 nM 7.1 Inhibition of BACE1 (unknown origin) using peptide substrate by time-course meas... 27211244
Cathepsin D IC50 = 182.0 nM 6.74 Inhibition of cathepsin D by fluorescence assay 23181502
Cathepsin D IC50 = 182.0 nM 6.74 Inhibition of recombinant human liver Cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-... 35121401
Beta-secretase 1 IC50 = 189.0 nM 6.72 Inhibition of BACE1 by fluorescence assay 23181502
Beta-secretase 1 IC50 = 189.0 nM 6.72 Inhibition of BACE1 (unknown origin) using Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-P... 35121401

Literature References

PubMed DOI Target Context # Activities
27211244 10.1016/j.bmc.2016.04.062 Unchecked 3
23181502 10.1021/jm301630s Beta-secretase 1 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
27211244 10.1016/j.bmc.2016.04.062 Beta-secretase 1 1
27211244 10.1016/j.bmc.2016.04.062 Cathepsin E 1
27211244 10.1016/j.bmc.2016.04.062 Cathepsin D 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

Data from ChEMBL 36 via Core Engine