Compound Detail
CHEMBL4549449
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Basic Information
| ChEMBL ID | CHEMBL4549449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQHLCUIHVLWGLE-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
3.67
ALogP
6
HBA
2
HBD
92.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chitotriosidase-1 CHEMBL4105845 | Ki | 7.46 | 7.46 | 35.0 | 1 |
| Chitotriosidase-1 CHEMBL3080 | Ki | 7.31 | 7.31 | 49.0 | 1 |
| Chitinase CHEMBL4523313 | Ki | 6.41 | 6.41 | 390.0 | 1 |
| Chitinase B CHEMBL5348 | Ki | 6.39 | 6.39 | 410.0 | 1 |
| Acidic mammalian chitinase CHEMBL2052027 | Ki | 6.29 | 6.29 | 510.0 | 1 |
| Acidic mammalian chitinase CHEMBL1293197 | Ki | 5.4 | 5.4 | 3960.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chitotriosidase-1 | Ki | = | 35.0 | nM | 7.46 | Inhibition of mouse CHIT1 catalytic domain overexpressed in Pichia pastoris usin... | 31928006 |
| Chitotriosidase-1 | Ki | = | 49.0 | nM | 7.31 | Inhibition of human CHIT1 catalytic domain overexpressed in Pichia pastoris usin... | 31928006 |
| Chitinase | Ki | = | 390.0 | nM | 6.41 | Inhibition of Ostrinia furnacalis chitinase h catalytic domain overexpressed in ... | 31928006 |
| Chitinase B | Ki | = | 410.0 | nM | 6.39 | Inhibition of Serratia marcescens chitinase b catalytic domain overexpressed in ... | 31928006 |
| Acidic mammalian chitinase | Ki | = | 510.0 | nM | 6.29 | Inhibition of mouse acidic mammalian chitinase catalytic domain overexpressed in... | 31928006 |
| Acidic mammalian chitinase | Ki | = | 3960.0 | nM | 5.4 | Inhibition of human acidic mammalian chitinase catalytic domain overexpressed in... | 31928006 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31928006 | 10.1021/acs.jmedchem.9b01154 | Mus musculus | 10 |
| 31928006 | 10.1021/acs.jmedchem.9b01154 | Chitotriosidase-1 | 5 |
| 31928006 | 10.1021/acs.jmedchem.9b01154 | Acidic mammalian chitinase | 3 |
| 31928006 | 10.1021/acs.jmedchem.9b01154 | Chitinase | 2 |
| 31928006 | 10.1021/acs.jmedchem.9b01154 | Chitinase B | 2 |
| 31928006 | 10.1021/acs.jmedchem.9b01154 | Unchecked | 2 |
| 31928006 | 10.1021/acs.jmedchem.9b01154 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 31928006 | 10.1021/acs.jmedchem.9b01154 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
Data from ChEMBL 36 via Core Engine