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Compound Detail

CHEMBL3938009

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C[C@@H]1CN(C(=O)n2sc3c(ccc[n+]3[O-])c2=O)C[C@H](C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3938009
Phase Preclinical
Structure Type MOL
InChI Key MIEIZXDJFNCBAJ-DTORHVGOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
0.77
ALogP
6
HBA
0
HBD
78.5
PSA (Ų)
0.53
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 C13H15N3O4S
MW 309.35
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.64

Activity Summary

IC50 1 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-glutamine gamma-glutamyltransferase
CHEMBL2730
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-glutamine gamma-glutamyltransferase IC50 = 2900.0 nM 5.54 TGM2 Inhibitory Activity Assay: 2 ul of a solution of different concentrations o... -

Data from ChEMBL 36 via Core Engine