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Compound Detail

CHEMBL2086528

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C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2086528
Phase Preclinical
Structure Type MOL
InChI Key NWFPBQYIKXKLNF-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
3
PK Parameters
12
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
2.86
ALogP
4
HBA
1
HBD
86.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N3O4S
MW 457.60
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -1.40

Activity Summary

IC50 7 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-glutamine gamma-glutamyltransferase
CHEMBL2730
 IC50 8.0 7.37 10.0 3
Protein-glutamine gamma-glutamyltransferase 2
CHEMBL2079853
 IC50 7.8 7.8 16.0 1
Coagulation factor XIII A chain
CHEMBL4530
 IC50 6.75 6.75 180.0 1
Protein-glutamine gamma-glutamyltransferase 6
CHEMBL2079852
 IC50 6.08 6.08 840.0 1
Protein-glutamine gamma-glutamyltransferase K
CHEMBL2810
 IC50 5.47 5.47 3400.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3203.0 mL.min-1.kg-1 Mus musculus
Fu 0.02 - Homo sapiens
T1/2 4.133 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-glutamine gamma-glutamyltransferase IC50 = 10.0 nM 8.0 Inhibition of human recombinant TG2 by fluorescent transamidation assay 22224594
Protein-glutamine gamma-glutamyltransferase IC50 = 10.0 nM 8.0 Inhibition of TG2 (unknown origin) 36490325
Protein-glutamine gamma-glutamyltransferase 2 IC50 = 16.0 nM 7.8 Inhibition of mouse recombinant TG2 by fluorescent transamidation assay 22224594
Coagulation factor XIII A chain IC50 = 180.0 nM 6.75 Inhibition of thrombin activated human F13a by fluorescent transamidation assay 22224594
Protein-glutamine gamma-glutamyltransferase IC50 = 770.0 nM 6.11 Inhibition of human TG2 in HEK cells by fluorescent transamidation assay 22224594
Protein-glutamine gamma-glutamyltransferase 6 IC50 = 840.0 nM 6.08 Inhibition of human recombinant TG6 by fluorescent transamidation assay 22224594
Protein-glutamine gamma-glutamyltransferase K IC50 = 3400.0 nM 5.47 Inhibition of human recombinant TG1 by fluorescent transamidation assay 22224594

Literature References

PubMed DOI Target Context # Activities
22224594 10.1021/jm201310y Unchecked 4
22224594 10.1021/jm201310y Protein-glutamine gamma-glutamyltransferase 3
22224594 10.1021/jm201310y Plasma 2
22224594 10.1021/jm201310y Caco-2 2
22224594 10.1021/jm201310y No relevant target 1
22224594 10.1021/jm201310y Protein-glutamine gamma-glutamyltransferase K 1
22224594 10.1021/jm201310y Protein-glutamine gamma-glutamyltransferase E 1
22224594 10.1021/jm201310y Coagulation factor XIII A chain 1
22224594 10.1021/jm201310y Protein-glutamine gamma-glutamyltransferase 6 1
22224594 10.1021/jm201310y Protein-glutamine gamma-glutamyltransferase 2 1
22224594 10.1021/jm201310y Liver 1
36490325 10.1021/acs.jmedchem.2c00799 Protein-glutamine gamma-glutamyltransferase 1

Data from ChEMBL 36 via Core Engine