Compound Detail
CHEMBL2203451
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C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(C)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL2203451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLPJEHNKARSBTP-QHCPKHFHSA-N |
4
Targets
7
Activities
2
Assay Types
3
PK Parameters
20
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
2.24
ALogP
5
HBA
2
HBD
94.6
PSA (Ų)
0.38
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.85
Ki 1 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-glutamine gamma-glutamyltransferase CHEMBL2730 | IC50 | 7.85 | 6.82 | 14.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Protein-glutamine gamma-glutamyltransferase CHEMBL2730 | Ki | 5.24 | 5.24 | 5730.0 | 1 |
| Protein-glutamine gamma-glutamyltransferase K CHEMBL2810 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Coagulation factor XIII A chain CHEMBL4530 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1386.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 24.0 | hr | Homo sapiens |
| T1/2 | 24.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-glutamine gamma-glutamyltransferase | IC50 | = | 14.0 | nM | 7.85 | Irreversible inhibition of transglutaminase 2 | 24900424 |
| Unchecked | IC50 | = | 270.0 | nM | 6.57 | Inhibition of guinea pig TGase 2 using F-Cad/DMC as substrate preincubated for 3... | 29664627 |
| Protein-glutamine gamma-glutamyltransferase | IC50 | = | 310.0 | nM | 6.51 | Inhibition of human TGase 2 using R-I-Cad/DMC as substrate preincubated for 5 mi... | 29664627 |
| Protein-glutamine gamma-glutamyltransferase | IC50 | = | 790.0 | nM | 6.1 | Inhibition of TGase 2 in human A375 cells using R-I-Cad/DMC as substrate preincu... | 29664627 |
| Protein-glutamine gamma-glutamyltransferase | Ki | = | 5730.0 | nM | 5.24 | Reversible inhibition of human TGase 2 using Z-Glu(HMC)-Gly-OH as substrate meas... | 29664627 |
| Protein-glutamine gamma-glutamyltransferase K | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of transglutaminase 1 | 24900424 |
| Coagulation factor XIII A chain | IC50 | = | 35000.0 | nM | 4.46 | Inhibition of coagulation factor 13a | 24900424 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29664627 | 10.1021/acs.jmedchem.8b00286 | Protein-glutamine gamma-glutamyltransferase | 4 |
| 29664627 | 10.1021/acs.jmedchem.8b00286 | No relevant target | 3 |
| 29664627 | 10.1021/acs.jmedchem.8b00286 | Unchecked | 3 |
| 24900424 | 10.1021/ml300241m | Plasma | 2 |
| 28122456 | 10.1021/acs.jmedchem.6b01036 | Plasma | 2 |
| 24900424 | 10.1021/ml300241m | MDCK | 2 |
| 24900424 | 10.1021/ml300241m | Protein-glutamine gamma-glutamyltransferase 6 | 1 |
| 24900424 | 10.1021/ml300241m | Protein-glutamine gamma-glutamyltransferase E | 1 |
| 24900424 | 10.1021/ml300241m | Protein-glutamine gamma-glutamyltransferase K | 1 |
| 24900424 | 10.1021/ml300241m | No relevant target | 1 |
| 24900424 | 10.1021/ml300241m | Liver | 1 |
| 24900424 | 10.1021/ml300241m | Coagulation factor XIII A chain | 1 |
| 24900424 | 10.1021/ml300241m | Protein-glutamine gamma-glutamyltransferase | 1 |
| 24900424 | 10.1021/ml300241m | Liver microsomes | 1 |
| 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 |
| 29664627 | 10.1021/acs.jmedchem.8b00286 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine