Compound Detail
CHEMBL2086479
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Basic Information
| ChEMBL ID | CHEMBL2086479 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHBGOWJVCCERSM-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
429.5
MW (Da)
2.45
ALogP
5
HBA
1
HBD
96.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-glutamine gamma-glutamyltransferase CHEMBL2730 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Coagulation factor XIII A chain CHEMBL4530 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Protein-glutamine gamma-glutamyltransferase K CHEMBL2810 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Protein-glutamine gamma-glutamyltransferase E CHEMBL3363 | IC50 | 4.15 | 4.15 | 71000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2465.0 | mL.min-1.kg-1 | Mus musculus |
| Fu | 0.02 | - | Homo sapiens |
| T1/2 | 2.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-glutamine gamma-glutamyltransferase | IC50 | = | 350.0 | nM | 6.46 | Inhibition of human recombinant TG2 by fluorescent transamidation assay | 22224594 |
| Coagulation factor XIII A chain | IC50 | = | 350.0 | nM | 6.46 | Inhibition of thrombin activated human F13a by fluorescent transamidation assay | 22224594 |
| Protein-glutamine gamma-glutamyltransferase K | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of human recombinant TG1 by fluorescent transamidation assay | 22224594 |
| Protein-glutamine gamma-glutamyltransferase E | IC50 | = | 71000.0 | nM | 4.15 | Inhibition of thrombin activated human TG3 by fluorescent transamidation assay | 22224594 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22224594 | 10.1021/jm201310y | Plasma | 2 |
| 22224594 | 10.1021/jm201310y | Caco-2 | 2 |
| 22224594 | 10.1021/jm201310y | Protein-glutamine gamma-glutamyltransferase | 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 | Liver | 1 |
Data from ChEMBL 36 via Core Engine