Compound Detail
CHEMBL2203469
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C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccccc2Cl)CC1
Basic Information
| ChEMBL ID | CHEMBL2203469 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYVYJVRZPFRADU-QHCPKHFHSA-N |
4
Targets
5
Activities
2
Assay Types
4
PK Parameters
12
Publications
0
Known Names
Molecular Properties
513.0
MW (Da)
3.76
ALogP
5
HBA
2
HBD
91.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.21
Ki 1 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-glutamine gamma-glutamyltransferase CHEMBL2730 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| Protein-glutamine gamma-glutamyltransferase K CHEMBL2810 | IC50 | 4.89 | 4.89 | 12900.0 | 1 |
| Protein-glutamine gamma-glutamyltransferase CHEMBL2730 | Ki | 4.76 | 4.76 | 17400.0 | 1 |
| Coagulation factor XIII A chain CHEMBL4530 | IC50 | 4.17 | 4.17 | 67000.0 | 1 |
| Protein-glutamine gamma-glutamyltransferase 6 CHEMBL2079852 | IC50 | 4.16 | 4.16 | 69000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1386.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 1386.0 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 8.0 | hr | Homo sapiens |
| T1/2 | 8.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-glutamine gamma-glutamyltransferase | IC50 | = | 62.0 | nM | 7.21 | Irreversible inhibition of transglutaminase 2 | 24900424 |
| Protein-glutamine gamma-glutamyltransferase K | IC50 | = | 12900.0 | nM | 4.89 | Inhibition of transglutaminase 1 | 24900424 |
| Protein-glutamine gamma-glutamyltransferase | Ki | = | 17400.0 | nM | 4.76 | Irreversible inhibition of human TG2 using AL5 as substrate by colorimetric assa... | 28858494 |
| Coagulation factor XIII A chain | IC50 | = | 67000.0 | nM | 4.17 | Inhibition of coagulation factor 13a | 24900424 |
| Protein-glutamine gamma-glutamyltransferase 6 | IC50 | = | 69000.0 | nM | 4.16 | Inhibition of transglutaminase 6 | 24900424 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28858494 | 10.1021/acs.jmedchem.7b01070 | Protein-glutamine gamma-glutamyltransferase | 3 |
| 24900424 | 10.1021/ml300241m | MDCK | 2 |
| 24900424 | 10.1021/ml300241m | Plasma | 2 |
| 24900424 | 10.1021/ml300241m | Liver microsomes | 1 |
| 24900424 | 10.1021/ml300241m | Liver | 1 |
| 24900424 | 10.1021/ml300241m | No relevant target | 1 |
| 24900424 | 10.1021/ml300241m | Unchecked | 1 |
| 24900424 | 10.1021/ml300241m | Protein-glutamine gamma-glutamyltransferase 6 | 1 |
| 24900424 | 10.1021/ml300241m | Coagulation factor XIII A chain | 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 | Protein-glutamine gamma-glutamyltransferase | 1 |
Data from ChEMBL 36 via Core Engine