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Compound Detail

CHEMBL2152197

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C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCC3CCOCC3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2152197
Phase Preclinical
Structure Type MOL
InChI Key URLJMCIBZUDAAX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
1.69
ALogP
5
HBA
2
HBD
104.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H31N3O5S
MW 449.57
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -1.34

Activity Summary

IC50 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-glutamine gamma-glutamyltransferase
CHEMBL2730
 IC50 6.44 6.44 360.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 6.0 hr Mus musculus
T1/2 6.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-glutamine gamma-glutamyltransferase IC50 = 360.0 nM 6.44 Inhibition of human TGM2 24900540

Literature References

PubMed DOI Target Context # Activities
24900540 10.1021/ml3001352 Plasma 2
24900540 10.1021/ml3001352 Protein-glutamine gamma-glutamyltransferase 1

Data from ChEMBL 36 via Core Engine