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Compound Detail

CHEMBL2152211

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C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3cccc4c3OCO4)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2152211
Phase Preclinical
Structure Type MOL
InChI Key NIBBYPPABNDXKZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

485.6
MW (Da)
1.84
ALogP
6
HBA
2
HBD
114.0
PSA (Ų)
0.55
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 C24H27N3O6S
MW 485.56
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.10

Activity Summary

IC50 1 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-glutamine gamma-glutamyltransferase
CHEMBL2730
 IC50 6.55 6.55 280.0 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 = 280.0 nM 6.55 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