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Compound Detail

CHEMBL598521

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CC(C)N(CCC(=O)c1ccc(Br)s1)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL598521
Phase Preclinical
Structure Type MOL
InChI Key AOUTWVODZBETCZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

366.3
MW (Da)
4.99
ALogP
3
HBA
0
HBD
20.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20BrNOS
MW 366.32
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.56

Activity Summary

IC50 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-glutamine gamma-glutamyltransferase
CHEMBL3308976
 IC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-glutamine gamma-glutamyltransferase IC50 = 190.0 nM 6.72 Inhibition of guinea pig liver transglutaminase 20053561

Literature References

PubMed DOI Target Context # Activities
20053561 10.1016/j.bmcl.2009.12.011 Protein-glutamine gamma-glutamyltransferase 1

Data from ChEMBL 36 via Core Engine