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Compound Detail

CHEMBL597916

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

Basic Information

ChEMBL ID CHEMBL597916
Phase Preclinical
Structure Type MOL
InChI Key YFUVQCVLMGHYQA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

335.9
MW (Da)
5.28
ALogP
3
HBA
0
HBD
20.3
PSA (Ų)
0.67
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22ClNOS
MW 335.90
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.20

Activity Summary

IC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-glutamine gamma-glutamyltransferase
CHEMBL3308976
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-glutamine gamma-glutamyltransferase IC50 = 100.0 nM 7.0 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