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Compound Detail

CHEMBL3932512

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COc1ccc(C(=O)N2CCN(C(=O)n3sc4c(ccc[n+]4[O-])c3=O)CC2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3932512
Phase Preclinical
Structure Type MOL
InChI Key JLMMKCOZNAQANP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
1.14
ALogP
8
HBA
0
HBD
108.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N4O6S
MW 444.47
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.76

Activity Summary

IC50 1 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-glutamine gamma-glutamyltransferase
CHEMBL2730
 IC50 7.27 7.27 54.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-glutamine gamma-glutamyltransferase IC50 = 54.0 nM 7.27 TGM2 Inhibitory Activity Assay: 2 ul of a solution of different concentrations o... -

Data from ChEMBL 36 via Core Engine