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Compound Detail

CHEMBL4440581

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

Basic Information

ChEMBL ID CHEMBL4440581
Phase Preclinical
Structure Type MOL
InChI Key SWTVTUVZIZCTLT-DNJSMDQWSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

627.8
MW (Da)
1.66
ALogP
8
HBA
5
HBD
216.4
PSA (Ų)
0.10
QED
1
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H41N7O6S
MW 627.77
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness 0.29

Activity Summary

IC50 7 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteasome Macropain subunit
CHEMBL3492
 IC50 8.22 7.2933 6.0 3
Proteasome subunit beta type-10
CHEMBL3317334
 IC50 6.64 6.46 230.0 2
Proteasome Macropain subunit MB1
CHEMBL4662
 IC50 5.85 5.85 1400.0 1
Proteasome subunit beta type-8
CHEMBL5620
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteasome Macropain subunit IC50 = 6.0 nM 8.22 Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity in human ... 30657666
Proteasome Macropain subunit IC50 = 11.0 nM 7.96 Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown ... 30657666
Proteasome subunit beta type-10 IC50 = 230.0 nM 6.64 Inhibition of 20S immunoproteasome beta 2 in human Raji cell lysates after 1 hr ... 30657666
Proteasome subunit beta type-10 IC50 = 525.0 nM 6.28 Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP as... 30657666
Proteasome Macropain subunit MB1 IC50 = 1400.0 nM 5.85 Inhibition of 20S constitutive proteasome beta 5 chymotrypsin-like activity in h... 30657666
Proteasome Macropain subunit IC50 = 2000.0 nM 5.7 Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity in human ... 30657666
Proteasome subunit beta type-8 IC50 = 2200.0 nM 5.66 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 3
30657666 10.1021/acs.jmedchem.8b01884 Proteasome Macropain subunit 3
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