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Compound Detail

CHEMBL177327

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NC(CCC(=O)NC(CSC(CC(=O)O)C(=O)O)C(=O)NCC(=O)O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL177327
Phase Preclinical
Structure Type MOL
InChI Key PWCIUOASSAHGHI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

423.4
MW (Da)
-2.47
ALogP
8
HBA
7
HBD
233.4
PSA (Ų)
0.15
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H21N3O10S
MW 423.40
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 0.42

Activity Summary

IC50 1 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutathione S-transferase A2
CHEMBL2241
 IC50 4.72 4.72 19100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutathione S-transferase A2 IC50 = 19100.0 nM 4.72 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