Compound Detail
CHEMBL2152196
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C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCC34CC5CC(CC(C5)C3)C4)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL2152196 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UGEPDCBUBHEDOM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
499.7
MW (Da)
3.48
ALogP
4
HBA
2
HBD
95.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-glutamine gamma-glutamyltransferase CHEMBL2730 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 6.0 | hr | Mus musculus |
| T1/2 | 6.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-glutamine gamma-glutamyltransferase | IC50 | = | 660.0 | nM | 6.18 | Inhibition of human TGM2 | 24900540 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900540 | 10.1021/ml3001352 | Plasma | 2 |
| 24900540 | 10.1021/ml3001352 | Protein-glutamine gamma-glutamyltransferase | 1 |
Data from ChEMBL 36 via Core Engine