Compound Detail
CHEMBL3092842
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COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC/C=C/S(C)(=O)=O)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3092842 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | IJUIDQWNEGTWHT-IIPRVFRDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
693.8
MW (Da)
1.07
ALogP
10
HBA
4
HBD
220.4
PSA (Ų)
0.16
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-glutamine gamma-glutamyltransferase CHEMBL2730 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
| Protein-glutamine gamma-glutamyltransferase K CHEMBL2810 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-glutamine gamma-glutamyltransferase | IC50 | = | 54.0 | nM | 7.27 | Inhibition of human TGase2 | 24432384 |
| Protein-glutamine gamma-glutamyltransferase K | IC50 | = | 250.0 | nM | 6.6 | Inhibition of human TGase1 | 24432384 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24432384 | 10.1016/j.bmcl.2013.09.060 | Protein-glutamine gamma-glutamyltransferase K | 1 |
| 24432384 | 10.1016/j.bmcl.2013.09.060 | Coagulation factor XIII A chain | 1 |
| 24432384 | 10.1016/j.bmcl.2013.09.060 | Protein-glutamine gamma-glutamyltransferase | 1 |
Data from ChEMBL 36 via Core Engine