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Compound Detail

CHEMBL578478

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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL578478
Phase Preclinical
Structure Type BOTH
InChI Key XGLBOPYPKBXJKE-KGSCVCOFSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

638.8
MW (Da)
4.25
ALogP
6
HBA
3
HBD
165.7
PSA (Ų)
0.09
QED
1
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H42N6O5
MW 638.77
Aromatic Rings 3
Heavy Atoms 47
NP-Likeness 0.31

Activity Summary

IC50 7 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteasome Macropain subunit MB1
CHEMBL4662
 IC50 9.0 8.6467 1.0 3
Proteasome Macropain subunit
CHEMBL3492
 IC50 7.89 6.9367 13.0 3
Proteasome component C5
CHEMBL4208
 IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteasome Macropain subunit MB1 IC50 = 1.0 nM 9.0 Inhibition of 26S proteasome beta 5 using LLVY as substrate 20131905
Proteasome Macropain subunit MB1 IC50 = 2.1 nM 8.68 Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in... 27438186
Proteasome Macropain subunit MB1 IC50 = 5.5 nM 8.26 Inhibition of catalytic activity of immunoproteasome 20s subunit beta5 in human ... 27438186
Proteasome Macropain subunit IC50 = 13.0 nM 7.89 Inhibition of catalytic activity of immunoproteasome 20s subunit beta2 in human ... 27438186
Proteasome Macropain subunit IC50 = 67.0 nM 7.17 Inhibition of catalytic activity of constitutive proteasome 20s subunit beta2 in... 27438186
Proteasome component C5 IC50 = 120.0 nM 6.92 Inhibition of catalytic activity of immunoproteasome 20s subunit beta1 in human ... 27438186
Proteasome Macropain subunit IC50 = 1800.0 nM 5.75 Inhibition of 26S proteasome beta 2 using RLR as substrate 20131905

Literature References

PubMed DOI Target Context # Activities
20131905 10.1021/jm9015685 Proteasome component C5 13
20131905 10.1021/jm9015685 Proteasome Macropain subunit 13
20131905 10.1021/jm9015685 Proteasome subunit beta type-3 10
27438186 10.1021/acs.jmedchem.6b00705 Proteasome Macropain subunit MB1 4
27438186 10.1021/acs.jmedchem.6b00705 Proteasome Macropain subunit 4
27438186 10.1021/acs.jmedchem.6b00705 Proteasome component C5 4
20131905 10.1021/jm9015685 Proteasome Macropain subunit MB1 3
27438186 10.1021/acs.jmedchem.6b00705 Unchecked 1

Data from ChEMBL 36 via Core Engine