Compound Detail
CHEMBL4076082
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Basic Information
| ChEMBL ID | CHEMBL4076082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBRTXVPCMZIRCX-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
430.5
MW (Da)
1.04
ALogP
5
HBA
1
HBD
90.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.88
IC50 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-glutamine gamma-glutamyltransferase CHEMBL2730 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Protein-glutamine gamma-glutamyltransferase CHEMBL2730 | Ki | 5.88 | 5.855 | 1310.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-glutamine gamma-glutamyltransferase | IC50 | = | 6.0 | nM | 8.22 | Inhibition of recombinant human TG2 by fluorescence assay | 28122456 |
| Protein-glutamine gamma-glutamyltransferase | Ki | = | 1310.0 | nM | 5.88 | Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (... | 35158154 |
| Protein-glutamine gamma-glutamyltransferase | Ki | = | 1490.0 | nM | 5.83 | Inhibition of recombinant human TG2 expressed in Escherichia coli assessed as in... | 35647547 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35647547 | 10.1039/d1md00382h | Protein-glutamine gamma-glutamyltransferase | 4 |
| 28122456 | 10.1021/acs.jmedchem.6b01036 | Mus musculus | 2 |
| 35158154 | 10.1016/j.ejmech.2022.114172 | Protein-glutamine gamma-glutamyltransferase | 2 |
| 28122456 | 10.1021/acs.jmedchem.6b01036 | Protein-glutamine gamma-glutamyltransferase | 1 |
Data from ChEMBL 36 via Core Engine