Compound Detail
CHEMBL5290116
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Basic Information
| ChEMBL ID | CHEMBL5290116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGWYZGPTFCZWJA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5316113 |
| Active Moiety | CHEMBL5316113 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
294.3
MW (Da)
-0.01
ALogP
5
HBA
5
HBD
149.2
PSA (Ų)
0.23
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chitinase B CHEMBL5348 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Chitotriosidase-1 CHEMBL3080 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chitinase B | IC50 | = | 4.2 | nM | 8.38 | Inhibition of Serratia marcescens chitinase B using MU-(GlcNAc)2 as substrate in... | 36709570 |
| Unchecked | IC50 | = | 25.0 | nM | 7.6 | Inhibition of Ostrinia furnacalis chitinase-h expressed in Pichia pastoris GS115... | 36709570 |
| Chitotriosidase-1 | IC50 | = | 190.0 | nM | 6.72 | Inhibition of human Chitotriosidase using MU-(GlcNAc)2 as substrate incubated fo... | 36709570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36709570 | 10.1016/j.bmc.2023.117172 | Chitotriosidase-1 | 1 |
| 36709570 | 10.1016/j.bmc.2023.117172 | Chitinase B | 1 |
| 36709570 | 10.1016/j.bmc.2023.117172 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine