Compound Detail
CHEMBL4097599
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Basic Information
| ChEMBL ID | CHEMBL4097599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXAZSKBTKUGBLI-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
3.96
ALogP
7
HBA
3
HBD
99.2
PSA (Ų)
0.27
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutaminyl-peptide cyclotransferase CHEMBL4508 | IC50 | 8.35 | 8.35 | 4.5 | 3 |
| Glutaminyl-peptide cyclotransferase CHEMBL4105900 | IC50 | 7.9 | 7.9 | 12.6 | 1 |
| Glutaminyl-peptide cyclotransferase-like protein CHEMBL3638349 | IC50 | 6.3 | 6.3 | 502.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutaminyl-peptide cyclotransferase | IC50 | = | 4.5 | nM | 8.35 | Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-... | 28234463 |
| Glutaminyl-peptide cyclotransferase | IC50 | = | 4.5 | nM | 8.35 | Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33... | 31411468 |
| Glutaminyl-peptide cyclotransferase | IC50 | = | 4.5 | nM | 8.35 | Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide ... | 34536669 |
| Glutaminyl-peptide cyclotransferase | IC50 | = | 12.6 | nM | 7.9 | Inhibition of mouse glutaminyl cyclase assessed as reduction in conversion of H-... | 28234463 |
| Glutaminyl-peptide cyclotransferase-like protein | IC50 | = | 502.0 | nM | 6.3 | Inhibition of iso glutaminyl cyclase (unknown origin) | 28234463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28234463 | 10.1021/acs.jmedchem.7b00098 | Mus musculus | 7 |
| 28234463 | 10.1021/acs.jmedchem.7b00098 | Glutaminyl-peptide cyclotransferase | 2 |
| 28234463 | 10.1021/acs.jmedchem.7b00098 | Glutaminyl-peptide cyclotransferase-like protein | 1 |
| 28234463 | 10.1021/acs.jmedchem.7b00098 | Unchecked | 1 |
| 28234463 | 10.1021/acs.jmedchem.7b00098 | HT-22 | 1 |
| 28234463 | 10.1021/acs.jmedchem.7b00098 | No relevant target | 1 |
| 28234463 | 10.1021/acs.jmedchem.7b00098 | Liver | 1 |
| 31411468 | 10.1021/acs.jmedchem.9b00751 | Glutaminyl-peptide cyclotransferase | 1 |
| 34536669 | 10.1016/j.ejmech.2021.113819 | Glutaminyl-peptide cyclotransferase | 1 |
Data from ChEMBL 36 via Core Engine