Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL369465

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)C(=O)CC(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL369465
Phase Preclinical
Structure Type MOL
InChI Key KJFHROUGGPFXFV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

481.6
MW (Da)
0.95
ALogP
7
HBA
5
HBD
175.9
PSA (Ų)
0.24
QED
0
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H31N3O7S
MW 481.57
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 0.48

Activity Summary

IC50 1 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutathione S-transferase A2
CHEMBL2241
 IC50 4.5 4.5 31900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutathione S-transferase A2 IC50 = 31900.0 nM 4.5 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