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Compound Detail

CHEMBL3949090

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O=C(CCOc1ccccc1)N1CCN(C(=O)n2sc3c(ccc[n+]3[O-])c2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3949090
Phase Preclinical
Structure Type MOL
InChI Key ALYIMTDPANMSFE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
1.28
ALogP
7
HBA
0
HBD
98.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N4O5S
MW 428.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.94

Activity Summary

IC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-glutamine gamma-glutamyltransferase
CHEMBL2730
 IC50 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-glutamine gamma-glutamyltransferase IC50 = 14.0 nM 7.85 TGM2 Inhibitory Activity Assay: 2 ul of a solution of different concentrations o... -

Data from ChEMBL 36 via Core Engine