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Compound Detail

CHEMBL189114

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CC(=O)NC(CSC(=O)Nc1ccc(NC(=O)SCC(NC(C)=O)C(=O)O)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL189114
Phase Preclinical
Structure Type MOL
InChI Key LRBOGZIODJYRGY-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

486.5
MW (Da)
1.40
ALogP
8
HBA
6
HBD
191.0
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22N4O8S2
MW 486.53
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -0.19

Activity Summary

IC50 1 meas. best 4.3
Ki 1 meas. best 4.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutathione reductase
CHEMBL4119
 IC50 4.3 4.3 50000.0 1
Glutathione reductase
CHEMBL4119
 Ki 4.06 4.06 88000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutathione reductase IC50 = 50000.0 nM 4.3 Inhibition of yeast glutathione reductase done for 30 minutes in pH 7.4 at 25 de... 16078841
Glutathione reductase Ki = 88000.0 nM 4.06 Inhibition of yeast glutathione reductase for 30 minutes pH 7.4 at 25 degree C a... 16078841

Literature References

PubMed DOI Target Context # Activities
16078841 10.1021/jm050030i Glutathione reductase 3
16078841 10.1021/jm050030i Glutathione S-transferase A1 1

Data from ChEMBL 36 via Core Engine