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Compound Detail

CHEMBL4451682

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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4451682
Phase Preclinical
Structure Type MOL
InChI Key MSOAQSHQVPUNGD-DMMHKGTISA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

611.8
MW (Da)
2.69
ALogP
7
HBA
4
HBD
196.2
PSA (Ų)
0.13
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H41N7O5S
MW 611.77
Aromatic Rings 2
Heavy Atoms 43
NP-Likeness 0.15

Activity Summary

IC50 7 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteasome Macropain subunit
CHEMBL3492
 IC50 8.3 7.35 5.0 3
Proteasome subunit beta type-10
CHEMBL3317334
 IC50 6.85 6.67 140.0 2
Proteasome Macropain subunit MB1
CHEMBL4662
 IC50 5.89 5.89 1300.0 1
Proteasome subunit beta type-8
CHEMBL5620
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteasome Macropain subunit IC50 = 5.0 nM 8.3 Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity in human ... 30657666
Proteasome Macropain subunit IC50 = 10.0 nM 8.0 Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown ... 30657666
Proteasome subunit beta type-10 IC50 = 140.0 nM 6.85 Inhibition of 20S immunoproteasome beta 2 in human Raji cell lysates after 1 hr ... 30657666
Proteasome subunit beta type-10 IC50 = 325.0 nM 6.49 Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP as... 30657666
Proteasome Macropain subunit MB1 IC50 = 1300.0 nM 5.89 Inhibition of 20S constitutive proteasome beta 5 chymotrypsin-like activity in h... 30657666
Proteasome Macropain subunit IC50 = 1800.0 nM 5.75 Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity in human ... 30657666
Proteasome subunit beta type-8 IC50 = 2800.0 nM 5.55 Inhibition of 20S immunoproteasome beta 5 in human Raji cell lysates after 1 hr ... 30657666

Literature References

PubMed DOI Target Context # Activities
30657666 10.1021/acs.jmedchem.8b01884 Unchecked 7
30657666 10.1021/acs.jmedchem.8b01884 Proteasome subunit beta type-10 5
30657666 10.1021/acs.jmedchem.8b01884 Proteasome Macropain subunit 4
30657666 10.1021/acs.jmedchem.8b01884 Proteasome Macropain subunit MB1 2
30657666 10.1021/acs.jmedchem.8b01884 Proteasome subunit beta type-8 2
30657666 10.1021/acs.jmedchem.8b01884 Proteasome component C5 2
30657666 10.1021/acs.jmedchem.8b01884 Proteasome subunit beta type-9 2

Data from ChEMBL 36 via Core Engine