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Compound Detail

CHEMBL2203476

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C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2203476
Phase Preclinical
Structure Type MOL
InChI Key OWDSSINHZRXMBO-SFHVURJKSA-N
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
2.21
ALogP
6
HBA
3
HBD
122.8
PSA (Ų)
0.26
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H33N3O6
MW 447.53
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -0.29

Activity Summary

IC50 2 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-glutamine gamma-glutamyltransferase
CHEMBL2730
 IC50 5.51 5.51 3100.0 1
Protein-glutamine gamma-glutamyltransferase 2
CHEMBL2079853
 IC50 5.21 5.21 6200.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1167 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-glutamine gamma-glutamyltransferase IC50 = 3100.0 nM 5.51 Irreversible inhibition of transglutaminase 2 24900424
Protein-glutamine gamma-glutamyltransferase 2 IC50 = 6200.0 nM 5.21 Inhibition of mouse transglutaminase 2 24900424

Literature References

PubMed DOI Target Context # Activities
24900424 10.1021/ml300241m Caco-2 2
24900424 10.1021/ml300241m Liver 1
24900424 10.1021/ml300241m No relevant target 1
24900424 10.1021/ml300241m Coagulation factor XIII A chain 1
24900424 10.1021/ml300241m Protein-glutamine gamma-glutamyltransferase 6 1
24900424 10.1021/ml300241m Protein-glutamine gamma-glutamyltransferase E 1
24900424 10.1021/ml300241m Protein-glutamine gamma-glutamyltransferase K 1
24900424 10.1021/ml300241m Protein-glutamine gamma-glutamyltransferase 2 1
24900424 10.1021/ml300241m Protein-glutamine gamma-glutamyltransferase 1

Data from ChEMBL 36 via Core Engine