Compound Detail
CHEMBL2086889
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Basic Information
| ChEMBL ID | CHEMBL2086889 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYEOXFZRVNDRKZ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
313.3
MW (Da)
0.53
ALogP
8
HBA
0
HBD
91.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-3 CHEMBL2334 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Protein-glutamine gamma-glutamyltransferase E CHEMBL3363 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Protein-glutamine gamma-glutamyltransferase K CHEMBL2810 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Protein-glutamine gamma-glutamyltransferase CHEMBL2730 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Dihydrolipoyl dehydrogenase CHEMBL3988585 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of caspase3 | 22224594 |
| Protein-glutamine gamma-glutamyltransferase E | IC50 | = | 11.0 | nM | 7.96 | Inhibition of thrombin activated human TG3 by fluorescent transamidation assay | 22224594 |
| Protein-glutamine gamma-glutamyltransferase K | IC50 | = | 18.0 | nM | 7.75 | Inhibition of human recombinant TG1 by fluorescent transamidation assay | 22224594 |
| Protein-glutamine gamma-glutamyltransferase | IC50 | = | 25.0 | nM | 7.6 | Inhibition of human recombinant TG2 by fluorescent transamidation assay | 22224594 |
| Dihydrolipoyl dehydrogenase | IC50 | = | 60.0 | nM | 7.22 | Inhibition Assay: The assay was performed in a manner similar to that described ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22224594 | 10.1021/jm201310y | Coagulation factor XIII A chain | 1 |
| 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 | Caspase-3 | 1 |
| - | 10.6019/CHEMBL2094269 | Trypanosoma brucei brucei | 1 |
Data from ChEMBL 36 via Core Engine