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Compound Detail

CHEMBL5184466

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O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@@H]1C[C@H]2CC[C@@H]1O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5184466
Phase Preclinical
Structure Type MOL
InChI Key RFQDLTYXNINJON-OYNZBZHQSA-N
5
Targets
9
Activities
1
Assay Types
3
PK Parameters
17
Publications
0
Known Names

Molecular Properties

329.2
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20BNO5
MW 329.16

Activity Summary

IC50 9 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteasome subunit beta type-8
CHEMBL5620
 IC50 8.47 8.3367 3.4 3
Proteasome Macropain subunit MB1
CHEMBL4662
 IC50 5.99 5.7367 1035.0 3
HepG2
CHEMBL395
 IC50 4.32 4.32 48000.0 1
Hepatocyte
CHEMBL613362
 IC50 4.19 4.19 64000.0 1
Hepatocyte
CHEMBL613690
 IC50 4.04 4.04 91000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.167 mL.min-1.kg-1 Mus musculus
F 35.0 % Mus musculus
T1/2 1.71 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteasome subunit beta type-8 IC50 = 3.4 nM 8.47 Inhibition of 20S immunoproteasome beta-5i subunit in human PBMC using Ac-ANW-lu... 34228444
Proteasome subunit beta type-8 IC50 = 3.6 nM 8.44 Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as s... 34228444
Proteasome subunit beta type-8 IC50 = 8.0 nM 8.1 Inhibition of human LMP7 beta -5i subunit using Ac-ANW-AMC as substrate preincub... 38906067
Proteasome Macropain subunit MB1 IC50 = 1035.0 nM 5.99 Inhibition of 20S proteasome beta5 subunit in human A549 cells using Suc-LLVY-lu... 34228444
Proteasome Macropain subunit MB1 IC50 = 2413.0 nM 5.62 Inhibition of human 20S proteosome beta5c subunit using Ac-WLA-AMC as substrate ... 38906067
Proteasome Macropain subunit MB1 IC50 = 2500.0 nM 5.6 Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate... 34228444
HepG2 IC50 = 48000.0 nM 4.32 Cytotoxicity against human HepG2 cells assessed as depletion of ATP content incu... 34228444
Hepatocyte IC50 = 64000.0 nM 4.19 Cytotoxicity against Wistar Han rat hepatocytes assessed as depletion of ATP con... 34228444
Hepatocyte IC50 = 91000.0 nM 4.04 Cytotoxicity against human primary hepatocytes assessed as depletion of ATP cont... 34228444

Literature References

PubMed DOI Target Context # Activities
34228444 10.1021/acs.jmedchem.1c00604 Unchecked 11
34228444 10.1021/acs.jmedchem.1c00604 ADMET 9
34228444 10.1021/acs.jmedchem.1c00604 No relevant target 3
34228444 10.1021/acs.jmedchem.1c00604 U-266 3
34228444 10.1021/acs.jmedchem.1c00604 Proteasome subunit beta type-8 2
34228444 10.1021/acs.jmedchem.1c00604 Proteasome Macropain subunit MB1 2
34228444 10.1021/acs.jmedchem.1c00604 Hepatocyte 2
38906067 10.1016/j.bmc.2024.117790 Unchecked 1
34228444 10.1021/acs.jmedchem.1c00604 Proteasome subunit beta type-9 1
38906067 10.1016/j.bmc.2024.117790 Proteasome Macropain subunit MB1 1
38906067 10.1016/j.bmc.2024.117790 Proteasome subunit beta type-9 1
38906067 10.1016/j.bmc.2024.117790 Proteasome subunit beta type-8 1
34228444 10.1021/acs.jmedchem.1c00604 HepG2 1
34228444 10.1021/acs.jmedchem.1c00604 5-hydroxytryptamine receptor 2A 1
34228444 10.1021/acs.jmedchem.1c00604 Proteasome subunit beta type-7 1
34228444 10.1021/acs.jmedchem.1c00604 Proteasome subunit beta type-6 1
34228444 10.1021/acs.jmedchem.1c00604 Proteasome subunit beta type-10 1

Data from ChEMBL 36 via Core Engine