Compound Detail
CHEMBL4227594
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
C=CC(=O)NCCCC[C@H](NC(=O)Nc1ccc(F)cc1)C(=O)N1CCN(c2cccc(C)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL4227594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFNSMSYRZSTVOQ-QFIPXVFZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
2.84
ALogP
5
HBA
3
HBD
106.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 460.0 | nM | 6.34 | Inhibition of guinea pig TGase 2 using F-Cad/DMC as substrate preincubated for 3... | 29664627 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29664627 | 10.1021/acs.jmedchem.8b00286 | No relevant target | 4 |
| 29664627 | 10.1021/acs.jmedchem.8b00286 | Unchecked | 2 |
| 29664627 | 10.1021/acs.jmedchem.8b00286 | Protein-glutamine gamma-glutamyltransferase | 1 |
Data from ChEMBL 36 via Core Engine