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Compound Detail

CHEMBL3894353

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O=C1CN(C(=O)n2sc3c(ccc[n+]3[O-])c2=O)CCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3894353
Phase Preclinical
Structure Type MOL
InChI Key RWLCFGXEARZVIY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

294.3
MW (Da)
-0.90
ALogP
6
HBA
1
HBD
98.3
PSA (Ų)
0.50
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 C11H10N4O4S
MW 294.29
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.76

Activity Summary

IC50 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-glutamine gamma-glutamyltransferase
CHEMBL2730
 IC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-glutamine gamma-glutamyltransferase IC50 = 150.0 nM 6.82 TGM2 Inhibitory Activity Assay: 2 ul of a solution of different concentrations o... -

Data from ChEMBL 36 via Core Engine