Compound Detail
CHEMBL3423200
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NC(=O)[C@@H]1O[C@@H]1C(=O)Nc1ccc(CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL3423200 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGMDMBJEUDSTCY-CVEARBPZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
434.4
MW (Da)
0.31
ALogP
7
HBA
3
HBD
174.0
PSA (Ų)
0.29
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-glutamine gamma-glutamyltransferase CHEMBL2730 | IC50 | 7.06 | 7.06 | 88.0 | 1 |
| Coagulation factor XIII A chain CHEMBL4530 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-glutamine gamma-glutamyltransferase | IC50 | = | 88.0 | nM | 7.06 | Inhibition of transglutaminase 2 (unknown origin) | 26005023 |
| Coagulation factor XIII A chain | IC50 | = | 90.0 | nM | 7.05 | Inhibition of thrombin-activated F13-A (unknown origin) in plasma assessed as in... | 26005023 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26005023 | 10.1016/j.ejmech.2015.05.019 | Coagulation factor XIII A chain | 1 |
| 26005023 | 10.1016/j.ejmech.2015.05.019 | Cathepsin S | 1 |
| 26005023 | 10.1016/j.ejmech.2015.05.019 | Unchecked | 1 |
| 26005023 | 10.1016/j.ejmech.2015.05.019 | Protein-glutamine gamma-glutamyltransferase | 1 |
Data from ChEMBL 36 via Core Engine