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Compound Detail

CHEMBL1770531

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O=C(/C=C1/C(=O)N(Cc2ccccc2)c2cccc(Cl)c21)c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1770531
Phase Preclinical
Structure Type MOL
InChI Key HTIHGGHVJANECN-SFQUDFHCSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

374.8
MW (Da)
4.55
ALogP
3
HBA
0
HBD
50.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H15ClN2O2
MW 374.83
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.19

Activity Summary

IC50 2 meas. best 6.44
Ki 2 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-glutamine gamma-glutamyltransferase
CHEMBL2730
 IC50 6.44 6.13 360.0 2
Protein-glutamine gamma-glutamyltransferase
CHEMBL2730
 Ki 6.39 6.195 410.0 2

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 transglutaminase 2 using ZGBC as a substrate after 30 to 60 ... 21215619
Protein-glutamine gamma-glutamyltransferase Ki = 410.0 nM 6.39 Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-c... 21215619
Protein-glutamine gamma-glutamyltransferase Ki = 1000.0 nM 6.0 Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 ... 21215619
Protein-glutamine gamma-glutamyltransferase IC50 = 1500.0 nM 5.82 Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-c... 21215619

Literature References

PubMed DOI Target Context # Activities
21215619 10.1016/j.bmcl.2010.12.037 Protein-glutamine gamma-glutamyltransferase 4

Data from ChEMBL 36 via Core Engine