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Compound Detail

CHEMBL2326539

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Cc1c(O)cccc1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2326539
Phase Preclinical
Structure Type MOL
InChI Key YHIZZZRSMFJLII-CMSKXGNJSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

574.7
MW (Da)
0.68
ALogP
8
HBA
6
HBD
187.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H38N4O7S
MW 574.70
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness 0.12

Activity Summary

IC50 9 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.23 5.53 59.0 5
Proteasome Macropain subunit
CHEMBL3492
 IC50 6.7 6.1 200.0 2
Proteasome Macropain subunit MB1
CHEMBL4662
 IC50 4.89 4.855 13000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 59.0 nM 7.23 Inhibition of trypsin-like activity of rabbit 26s proteasome beta 2 subunit asse... 23320547
Proteasome Macropain subunit IC50 = 200.0 nM 6.7 Inhibition of trypsin-like activity of proteasome in human NCI-H929 cells after ... 23320547
Unchecked IC50 = 1600.0 nM 5.8 Inhibition of trypsin-like activity of yeast 20s proteasome beta 2 subunit asses... 23320547
Proteasome Macropain subunit IC50 = 3200.0 nM 5.5 Inhibition of trypsin-like activity of proteasome in human RPMI-8226 cells after... 23320547
Unchecked IC50 = 5900.0 nM 5.23 Inhibition of chymotrypsin-like activity of rabbit 26s proteasome beta 5 subunit... 23320547
Proteasome Macropain subunit MB1 IC50 = 13000.0 nM 4.89 Inhibition of chymotrypsin-like activity of proteasome in human NCI-H929 cells a... 23320547
Proteasome Macropain subunit MB1 IC50 = 15000.0 nM 4.82 Inhibition of chymotrypsin-like activity of proteasome in human RPMI-8226 cells ... 23320547
Unchecked IC50 = 19300.0 nM 4.71 Inhibition of chymotrypsin-like activity of yeast 20s proteasome beta 5 subunit ... 23320547
Unchecked IC50 = 21000.0 nM 4.68 Inhibition of caspase-like activity of rabbit 26s proteasome beta 1 subunit asse... 23320547

Literature References

PubMed DOI Target Context # Activities
23320547 10.1021/jm3016987 Unchecked 8
23320547 10.1021/jm3016987 Proteasome Macropain subunit 3
23320547 10.1021/jm3016987 Proteasome component C5 2
23320547 10.1021/jm3016987 Proteasome Macropain subunit MB1 2

Data from ChEMBL 36 via Core Engine