Compound Detail
CHEMBL1223325
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COc1ccc2cc3[n+](cc2c1OC(=O)c1ccccc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL1223325 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXQLLKVLLLAJPD-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1229128 |
| Active Moiety | CHEMBL1229128 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
426.4
MW (Da)
4.31
ALogP
5
HBA
0
HBD
57.9
PSA (Ų)
0.28
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chitinase B CHEMBL5348 | Ki | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chitinase B | Ki | = | 150.0 | nM | 6.82 | Inhibition of Serratia marcescens chitinase B expressed in Escherichia coli BL21... | 33848698 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27561717 | 10.1016/j.bmcl.2016.08.027 | HepG2 | 5 |
| 20673726 | 10.1016/j.bmc.2010.06.106 | No relevant target | 3 |
| 21295891 | 10.1016/j.ejmech.2011.01.016 | Human immunodeficiency virus 1 | 2 |
| 20673726 | 10.1016/j.bmc.2010.06.106 | HepG2 | 1 |
| 21295891 | 10.1016/j.ejmech.2011.01.016 | CCRF-CEM | 1 |
| 21295891 | 10.1016/j.ejmech.2011.01.016 | ADMET | 1 |
| 33848698 | 10.1016/j.bmc.2021.116143 | Chitinase B | 1 |
Data from ChEMBL 36 via Core Engine