Compound Detail
CHEMBL4228168
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C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(F)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL4228168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPCKSGYJCGBAGG-NRFANRHFSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
2.07
ALogP
5
HBA
2
HBD
94.6
PSA (Ų)
0.29
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.96
Ki 1 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-glutamine gamma-glutamyltransferase CHEMBL2730 | IC50 | 6.96 | 6.46 | 110.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Protein-glutamine gamma-glutamyltransferase CHEMBL2730 | Ki | 5.2 | 5.2 | 6280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-glutamine gamma-glutamyltransferase | IC50 | = | 110.0 | nM | 6.96 | Inhibition of human TGase 2 using R-I-Cad/DMC as substrate preincubated for 5 mi... | 29664627 |
| Unchecked | IC50 | = | 200.0 | nM | 6.7 | Inhibition of guinea pig TGase 2 using F-Cad/DMC as substrate preincubated for 3... | 29664627 |
| Protein-glutamine gamma-glutamyltransferase | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of TGase 2 in human A375 cells using R-I-Cad/DMC as substrate preincu... | 29664627 |
| Protein-glutamine gamma-glutamyltransferase | Ki | = | 6280.0 | nM | 5.2 | Reversible inhibition of human TGase 2 using Z-Glu(HMC)-Gly-OH as substrate meas... | 29664627 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29664627 | 10.1021/acs.jmedchem.8b00286 | Unchecked | 6 |
| 29664627 | 10.1021/acs.jmedchem.8b00286 | No relevant target | 5 |
| 29664627 | 10.1021/acs.jmedchem.8b00286 | Protein-glutamine gamma-glutamyltransferase | 4 |
| 29664627 | 10.1021/acs.jmedchem.8b00286 | ADMET | 2 |
| 29664627 | 10.1021/acs.jmedchem.8b00286 | Protein-glutamine gamma-glutamyltransferase 2 | 1 |
| 29664627 | 10.1021/acs.jmedchem.8b00286 | Protein-glutamine gamma-glutamyltransferase K | 1 |
| 29664627 | 10.1021/acs.jmedchem.8b00286 | Protein-glutamine gamma-glutamyltransferase E | 1 |
| 29664627 | 10.1021/acs.jmedchem.8b00286 | Protein-glutamine gamma-glutamyltransferase 6 | 1 |
| 29664627 | 10.1021/acs.jmedchem.8b00286 | Coagulation factor XIII A chain | 1 |
Data from ChEMBL 36 via Core Engine