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Compound Detail

CHEMBL441308

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CC(=O)CC(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL441308
Phase Preclinical
Structure Type MOL
InChI Key AOPOXXKCBZWEHK-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
0.32
ALogP
7
HBA
5
HBD
175.9
PSA (Ų)
0.27
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27N3O7S
MW 453.52
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 0.45

Activity Summary

IC50 2 meas. best 4.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutathione S-transferase A2
CHEMBL2241
 IC50 4.39 4.39 41000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutathione S-transferase A2 IC50 = 41000.0 nM 4.39 The compound was tested for it's inhibitory activity against Onchocerca volvulus... 10853673

Literature References

PubMed DOI Target Context # Activities
10853673 10.1016/s0960-894x(00)00142-6 Glutathione S-transferase A2 1
10853673 10.1016/s0960-894x(00)00142-6 Glutathione S-transferase P 1
10853673 10.1016/s0960-894x(00)00142-6 Unchecked 1

Data from ChEMBL 36 via Core Engine