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Compound Detail

CHEMBL3785613

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COCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3785613
Phase Preclinical
Structure Type MOL
InChI Key FYRGCNALHUEGIG-GJZGRUSLSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

350.2
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H27BN2O5
MW 350.22

Activity Summary

IC50 4 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.34 8.2667 4.6 3
Proteasome Macropain subunit MB1
CHEMBL4662
 IC50 8.2 8.2 6.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 4.56 nM 8.34 Cytotoxicity against human RPMI8226 cells after 72 hrs by MTS assay 26965867
NON-PROTEIN TARGET IC50 = 5.72 nM 8.24 Cytotoxicity against human ARH77 cells after 72 hrs by MTS assay 26965867
NON-PROTEIN TARGET IC50 = 6.04 nM 8.22 Cytotoxicity against human U266 cells after 72 hrs by MTS assay 26965867
Proteasome Macropain subunit MB1 IC50 = 6.31 nM 8.2 Inhibition of chymotrypsin like activity of human erythrocyte-derived 20S protea... 26965867

Literature References

PubMed DOI Target Context # Activities
26965867 10.1016/j.bmcl.2016.03.007 NON-PROTEIN TARGET 3
26965867 10.1016/j.bmcl.2016.03.007 Proteasome Macropain subunit MB1 1

Data from ChEMBL 36 via Core Engine