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Compound Detail

CHEMBL3901759

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O=C(N1CCC(O)CC1)n1sc2c(ccc[n+]2[O-])c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3901759
Phase Preclinical
Structure Type MOL
InChI Key LCJSUADMEFXFPX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

295.3
MW (Da)
0.12
ALogP
6
HBA
1
HBD
89.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H13N3O4S
MW 295.32
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.45

Activity Summary

IC50 1 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-glutamine gamma-glutamyltransferase
CHEMBL2730
 IC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-glutamine gamma-glutamyltransferase IC50 = 2100.0 nM 5.68 TGM2 Inhibitory Activity Assay: 2 ul of a solution of different concentrations o... -

Data from ChEMBL 36 via Core Engine