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Compound Detail

CHEMBL3949657

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

Basic Information

ChEMBL ID CHEMBL3949657
Phase Preclinical
Structure Type MOL
InChI Key PDLHLPJQHGNATF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
-0.58
ALogP
7
HBA
1
HBD
101.6
PSA (Ų)
0.58
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 C15H19N5O4S
MW 365.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.83

Activity Summary

IC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-glutamine gamma-glutamyltransferase
CHEMBL2730
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-glutamine gamma-glutamyltransferase IC50 = 2000.0 nM 5.7 TGM2 Inhibitory Activity Assay: 2 ul of a solution of different concentrations o... -

Data from ChEMBL 36 via Core Engine