Compound Detail
CHEMBL2152204
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Basic Information
| ChEMBL ID | CHEMBL2152204 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAKBZGQGRIHKEQ-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
2.12
ALogP
5
HBA
2
HBD
104.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-glutamine gamma-glutamyltransferase 2 CHEMBL2079853 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Protein-glutamine gamma-glutamyltransferase CHEMBL2730 | IC50 | 6.96 | 6.96 | 110.0 | 2 |
| Protein-glutamine gamma-glutamyltransferase K CHEMBL2810 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Coagulation factor XIII A chain CHEMBL4530 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
| Protein-glutamine gamma-glutamyltransferase 6 CHEMBL2079852 | IC50 | 4.47 | 4.47 | 34000.0 | 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 2 | IC50 | = | 55.0 | nM | 7.26 | Inhibition of mouse TGM2 | 24900540 |
| Protein-glutamine gamma-glutamyltransferase | IC50 | = | 110.0 | nM | 6.96 | Inhibition of human TGM2 | 24900540 |
| Protein-glutamine gamma-glutamyltransferase | IC50 | = | 110.0 | nM | 6.96 | Inhibition of TG2 (unknown origin) | 36490325 |
| Protein-glutamine gamma-glutamyltransferase K | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of human TGM1 | 24900540 |
| Coagulation factor XIII A chain | IC50 | = | 6400.0 | nM | 5.19 | Inhibition of human factor-13A | 24900540 |
| Protein-glutamine gamma-glutamyltransferase 6 | IC50 | = | 34000.0 | nM | 4.47 | Inhibition of human TGM6 | 24900540 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900540 | 10.1021/ml3001352 | Unchecked | 3 |
| 24900540 | 10.1021/ml3001352 | Plasma | 2 |
| 24900540 | 10.1021/ml3001352 | Protein-glutamine gamma-glutamyltransferase | 1 |
| 24900540 | 10.1021/ml3001352 | Protein-glutamine gamma-glutamyltransferase K | 1 |
| 24900540 | 10.1021/ml3001352 | Protein-glutamine gamma-glutamyltransferase 6 | 1 |
| 24900540 | 10.1021/ml3001352 | Coagulation factor XIII A chain | 1 |
| 24900540 | 10.1021/ml3001352 | Protein-glutamine gamma-glutamyltransferase 2 | 1 |
| 36490325 | 10.1021/acs.jmedchem.2c00799 | Protein-glutamine gamma-glutamyltransferase | 1 |
Data from ChEMBL 36 via Core Engine