Compound Detail
CHEMBL4225490
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Basic Information
| ChEMBL ID | CHEMBL4225490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUCCIVVOBDOGDI-QFIPXVFZSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
463.6
MW (Da)
1.93
ALogP
5
HBA
2
HBD
94.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.51
Ki 1 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Protein-glutamine gamma-glutamyltransferase CHEMBL2730 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Protein-glutamine gamma-glutamyltransferase CHEMBL2730 | Ki | 5.08 | 5.08 | 8420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 310.0 | nM | 6.51 | Inhibition of guinea pig TGase 2 using F-Cad/DMC as substrate preincubated for 3... | 29664627 |
| Protein-glutamine gamma-glutamyltransferase | IC50 | = | 340.0 | nM | 6.47 | Inhibition of human TGase 2 using R-I-Cad/DMC as substrate preincubated for 5 mi... | 29664627 |
| Protein-glutamine gamma-glutamyltransferase | Ki | = | 8420.0 | nM | 5.08 | 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 | Protein-glutamine gamma-glutamyltransferase | 3 |
| 29664627 | 10.1021/acs.jmedchem.8b00286 | Unchecked | 1 |
| 29664627 | 10.1021/acs.jmedchem.8b00286 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine