Compound Detail
CHEMBL327012
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Basic Information
| ChEMBL ID | CHEMBL327012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHDJYQWGFIBCEP-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
181.6
MW (Da)
1.47
ALogP
2
HBA
1
HBD
46.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.91
IC50 1 meas. best 4.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 5.91 | 5.91 | 1220.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.36 | 5.095 | 4370.0 | 2 |
| Protein-glutamine gamma-glutamyltransferase CHEMBL2730 | IC50 | 4.19 | 4.19 | 65000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver carboxylesterase 1 | Ki | = | 1220.0 | nM | 5.91 | Inhibition of human liver CE1 expressed in sf21 cells | 17378546 |
| Unchecked | Ki | = | 4370.0 | nM | 5.36 | Inhibition of rabbit liver carboxylesterase expressed in sf21 cells | 17378546 |
| Unchecked | Ki | = | 14900.0 | nM | 4.83 | Inhibition of human intestinal carboxylesterase expressed in sf21 cells | 17378546 |
| Protein-glutamine gamma-glutamyltransferase | IC50 | = | 65000.0 | nM | 4.19 | Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-c... | 21215619 |
Literature References
Data from ChEMBL 36 via Core Engine