Compound Detail
CHEMBL2086542
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Basic Information
| ChEMBL ID | CHEMBL2086542 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQDLWSGPLFKABR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
397.5
MW (Da)
0.84
ALogP
7
HBA
1
HBD
121.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-glutamine gamma-glutamyltransferase CHEMBL2730 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Protein-glutamine gamma-glutamyltransferase K CHEMBL2810 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Coagulation factor XIII A chain CHEMBL4530 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | - | - | Homo sapiens |
| T1/2 | 0.2383 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-glutamine gamma-glutamyltransferase | IC50 | = | 26.0 | nM | 7.58 | Inhibition of human recombinant TG2 by fluorescent transamidation assay | 22224594 |
| Protein-glutamine gamma-glutamyltransferase K | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of human recombinant TG1 by fluorescent transamidation assay | 22224594 |
| Coagulation factor XIII A chain | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of thrombin activated human F13a by fluorescent transamidation assay | 22224594 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22224594 | 10.1021/jm201310y | Caco-2 | 2 |
| 22224594 | 10.1021/jm201310y | Plasma | 2 |
| 22224594 | 10.1021/jm201310y | No relevant target | 1 |
| 22224594 | 10.1021/jm201310y | Protein-glutamine gamma-glutamyltransferase E | 1 |
| 22224594 | 10.1021/jm201310y | Liver | 1 |
| 22224594 | 10.1021/jm201310y | Protein-glutamine gamma-glutamyltransferase | 1 |
| 22224594 | 10.1021/jm201310y | Protein-glutamine gamma-glutamyltransferase K | 1 |
| 22224594 | 10.1021/jm201310y | Coagulation factor XIII A chain | 1 |
Data from ChEMBL 36 via Core Engine