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Compound Detail

CHEMBL499361

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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCc2ccccc21)B(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL499361
Phase Preclinical
Structure Type MOL
InChI Key HLDAUCRRBXUURL-VABKMULXSA-N
12
Targets
14
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

436.4
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33BN2O4
MW 436.36

Activity Summary

IC50 14 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteasome Macropain subunit MB1
CHEMBL4662
 IC50 8.92 8.92 1.2 2
Unchecked
CHEMBL612545
 IC50 8.92 8.92 1.2 1
U-266
CHEMBL2366315
 IC50 8.64 8.64 2.3 1
HL-60
CHEMBL383
 IC50 8.02 8.02 9.6 1
SW480
CHEMBL612544
 IC50 7.52 7.52 30.0 1
NCI-H460
CHEMBL396
 IC50 7.44 7.44 36.0 1
HeLa
CHEMBL399
 IC50 7.43 7.43 37.5 1
A549
CHEMBL392
 IC50 7.42 7.42 38.5 1
SK-OV-3
CHEMBL614925
 IC50 7.4 7.4 40.0 1
HepG2
CHEMBL395
 IC50 7.22 7.22 60.0 1
KB
CHEMBL398
 IC50 7.16 7.16 70.0 1
BGC-823
CHEMBL614526
 IC50 6.24 6.24 580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.2 nM 8.92 Inhibition of chymotrypsin-like activity of human 20s proteasome beta 5 subunit ... 19537716
Proteasome Macropain subunit MB1 IC50 = 1.2 nM 8.92 Inhibition of chymotrypsin like activity of human erythrocyte-derived 20S protea... 26965867
Proteasome Macropain subunit MB1 IC50 = 1.2 nM 8.92 Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-L... 27117691
U-266 IC50 = 2.28 nM 8.64 Cytotoxicity against human U266 cells after 72 hrs by MTT assay 19537716
HL-60 IC50 = 9.55 nM 8.02 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay 19537716
SW480 IC50 = 30.0 nM 7.52 Cytotoxicity against human SW480 cells after 72 hrs by MTT assay 19537716
NCI-H460 IC50 = 36.0 nM 7.44 Cytotoxicity against human H460 cells after 72 hrs by MTT assay 19537716
HeLa IC50 = 37.5 nM 7.43 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 19537716
A549 IC50 = 38.5 nM 7.42 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 19537716
SK-OV-3 IC50 = 40.0 nM 7.4 Cytotoxicity against human SKOV3 cells after 72 hrs by MTT assay 19537716
HepG2 IC50 = 60.0 nM 7.22 Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay 19537716
KB IC50 = 70.0 nM 7.16 Cytotoxicity against human KB cells after 72 hrs by MTT assay 19537716
BGC-823 IC50 = 580.0 nM 6.24 Cytotoxicity against human BGC823 cells after 72 hrs by MTT assay 19537716

Literature References

PubMed DOI Target Context # Activities
27117691 10.1016/j.bmc.2016.04.025 Proteasome Macropain subunit MB1 2
19537716 10.1021/jm9005093 Unchecked 1
19537716 10.1021/jm9005093 NCI-H460 1
19537716 10.1021/jm9005093 SW480 1
19537716 10.1021/jm9005093 SK-OV-3 1
19537716 10.1021/jm9005093 A549 1
19537716 10.1021/jm9005093 HeLa 1
19537716 10.1021/jm9005093 KB 1
19537716 10.1021/jm9005093 HepG2 1
19537716 10.1021/jm9005093 BGC-823 1
19537716 10.1021/jm9005093 HL-60 1
19537716 10.1021/jm9005093 U-266 1
26965867 10.1016/j.bmcl.2016.03.007 Proteasome Macropain subunit MB1 1

Data from ChEMBL 36 via Core Engine