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Compound Detail

CHEMBL4577205

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COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CCC2CCCCC2)C(=O)[C@@]2(C)CO2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4577205
Phase Preclinical
Structure Type MOL
InChI Key XOVCQLITIBRPQB-ZBCYONBYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

600.8
MW (Da)
1.76
ALogP
8
HBA
3
HBD
138.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H48N4O7
MW 600.76
Aromatic Rings 1
Heavy Atoms 43
NP-Likeness -0.31

Activity Summary

IC50 7 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteasome subunit beta type-8
CHEMBL5620
 IC50 7.34 7.04 46.0 2
Proteasome subunit beta type-10
CHEMBL3317334
 IC50 7.24 7.075 57.0 2
Proteasome Macropain subunit
CHEMBL3492
 IC50 6.67 6.135 215.0 2
Proteasome Macropain subunit MB1
CHEMBL4662
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteasome subunit beta type-8 IC50 = 46.0 nM 7.34 Inhibition of 20S immunoproteasome beta 5 in human Raji cell lysates after 1 hr ... 30657666
Proteasome subunit beta type-10 IC50 = 57.0 nM 7.24 Inhibition of 20S immunoproteasome beta 2 in human Raji cell lysates after 1 hr ... 30657666
Proteasome subunit beta type-10 IC50 = 124.0 nM 6.91 Inhibition of 20S immunoproteasome beta 2 in intact human RPMI8226 cells after 1... 30657666
Proteasome subunit beta type-8 IC50 = 183.0 nM 6.74 Inhibition of 20S immunoproteasome beta 5 in intact human RPMI8226 cells after 1... 30657666
Proteasome Macropain subunit IC50 = 215.0 nM 6.67 Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown ... 30657666
Proteasome Macropain subunit IC50 = 2500.0 nM 5.6 Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity in human ... 30657666
Proteasome Macropain subunit MB1 IC50 = 5000.0 nM 5.3 Inhibition of 20S constitutive proteasome beta 5 chymotrypsin-like activity in h... 30657666

Literature References

PubMed DOI Target Context # Activities
30657666 10.1021/acs.jmedchem.8b01884 Proteasome subunit beta type-10 3
30657666 10.1021/acs.jmedchem.8b01884 Unchecked 3
30657666 10.1021/acs.jmedchem.8b01884 Proteasome Macropain subunit 2
30657666 10.1021/acs.jmedchem.8b01884 Proteasome subunit beta type-8 2
30657666 10.1021/acs.jmedchem.8b01884 Proteasome Macropain subunit MB1 1
30657666 10.1021/acs.jmedchem.8b01884 Proteasome component C5 1
30657666 10.1021/acs.jmedchem.8b01884 Proteasome subunit beta type-9 1

Data from ChEMBL 36 via Core Engine