Compound Detail
CHEMBL4226594
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CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCC(C(=O)NCCCCCN)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4226594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXKMEQMPMCNVPR-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4302037 |
| Active Moiety | CHEMBL4302037 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
638.9
MW (Da)
5.96
ALogP
5
HBA
2
HBD
94.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-glutamine gamma-glutamyltransferase CHEMBL2730 | Ki | 5.17 | 5.17 | 6810.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.15 | 5.15 | 7140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-glutamine gamma-glutamyltransferase | Ki | = | 6810.0 | nM | 5.17 | Inhibition of human TGase 2 using R-I-Cad/DMC as substrate preincubated for 5 mi... | 29664627 |
| Unchecked | Ki | = | 7140.0 | nM | 5.15 | 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 | Unchecked | 1 |
| 29664627 | 10.1021/acs.jmedchem.8b00286 | Protein-glutamine gamma-glutamyltransferase | 1 |
Data from ChEMBL 36 via Core Engine