Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2152201

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NC3Cc4ccccc4C3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2152201
Phase Preclinical
Structure Type MOL
InChI Key FPIAWVUUBDJBEZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

453.6
MW (Da)
2.04
ALogP
4
HBA
2
HBD
95.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N3O4S
MW 453.56
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.19

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-glutamine gamma-glutamyltransferase
CHEMBL2730
 IC50 6.7 6.7 200.0 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 = 200.0 nM 6.7 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