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Compound Detail

CHEMBL2152104

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C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)N(C)Cc3ccccc3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2152104
Phase Preclinical
Structure Type MOL
InChI Key DOSNVOXIRRVELZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

441.6
MW (Da)
2.41
ALogP
4
HBA
1
HBD
86.8
PSA (Ų)
0.67
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 C23H27N3O4S
MW 441.55
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.65

Activity Summary

IC50 1 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-glutamine gamma-glutamyltransferase
CHEMBL2730
 IC50 6.2 6.2 630.0 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 = 630.0 nM 6.2 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