Compound Detail
CHEMBL2086531
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Basic Information
| ChEMBL ID | CHEMBL2086531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFEJNIOLFTZKGK-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
2.03
ALogP
5
HBA
1
HBD
82.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-glutamine gamma-glutamyltransferase CHEMBL2730 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Coagulation factor XIII A chain CHEMBL4530 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Protein-glutamine gamma-glutamyltransferase K CHEMBL2810 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Protein-glutamine gamma-glutamyltransferase E CHEMBL3363 | IC50 | 4.25 | 4.25 | 56000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-glutamine gamma-glutamyltransferase | IC50 | = | 35.0 | nM | 7.46 | Inhibition of human recombinant TG2 by fluorescent transamidation assay | 22224594 |
| Coagulation factor XIII A chain | IC50 | = | 220.0 | nM | 6.66 | Inhibition of thrombin activated human F13a by fluorescent transamidation assay | 22224594 |
| Protein-glutamine gamma-glutamyltransferase K | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of human recombinant TG1 by fluorescent transamidation assay | 22224594 |
| Protein-glutamine gamma-glutamyltransferase E | IC50 | = | 56000.0 | nM | 4.25 | Inhibition of thrombin activated human TG3 by fluorescent transamidation assay | 22224594 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22224594 | 10.1021/jm201310y | Protein-glutamine gamma-glutamyltransferase | 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 |
Data from ChEMBL 36 via Core Engine