Compound Detail
CHEMBL2086541
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C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cn1
Basic Information
| ChEMBL ID | CHEMBL2086541 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSTSELSWKLRPSS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
2.26
ALogP
5
HBA
1
HBD
99.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-glutamine gamma-glutamyltransferase CHEMBL2730 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Coagulation factor XIII A chain CHEMBL4530 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Protein-glutamine gamma-glutamyltransferase K CHEMBL2810 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-glutamine gamma-glutamyltransferase | IC50 | = | 15.0 | nM | 7.82 | Inhibition of human recombinant TG2 by fluorescent transamidation assay | 22224594 |
| Coagulation factor XIII A chain | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of thrombin activated human F13a by fluorescent transamidation assay | 22224594 |
| Protein-glutamine gamma-glutamyltransferase K | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of human recombinant TG1 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 |
| 22224594 | 10.1021/jm201310y | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine