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Compound Detail

CHEMBL3952109

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CN1CCN(C2CCN(C(=O)n3sc4c(ccc[n+]4[O-])c3=O)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3952109
Phase Preclinical
Structure Type MOL
InChI Key IQXXPGFYJJKZPT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

377.5
MW (Da)
0.38
ALogP
7
HBA
0
HBD
75.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H23N5O3S
MW 377.47
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.90

Activity Summary

IC50 1 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-glutamine gamma-glutamyltransferase
CHEMBL2730
 IC50 6.47 6.47 340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-glutamine gamma-glutamyltransferase IC50 = 340.0 nM 6.47 TGM2 Inhibitory Activity Assay: 2 ul of a solution of different concentrations o... -

Data from ChEMBL 36 via Core Engine