Compound Detail
CHEMBL3092843
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCOC(=O)/C=C/CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL3092843 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | NMBWGLSRJFOPPP-UJFCFYEWSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
687.8
MW (Da)
1.63
ALogP
10
HBA
4
HBD
212.5
PSA (Ų)
0.09
QED
1
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-glutamine gamma-glutamyltransferase CHEMBL2730 | IC50 | 7.7 | 7.7 | 20.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-glutamine gamma-glutamyltransferase | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human TGase2 | 24432384 |
| Protein-glutamine gamma-glutamyltransferase | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human TG2 using glycine methyl ester/Abz-APE as substrate after 5 ... | 28122456 |
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 |
| 28122456 | 10.1021/acs.jmedchem.6b01036 | Protein-glutamine gamma-glutamyltransferase | 1 |
Data from ChEMBL 36 via Core Engine