Compound Detail
CHEMBL4072450
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Basic Information
| ChEMBL ID | CHEMBL4072450 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCQJKRCBKLGOJB-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
180.2
MW (Da)
1.83
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.7
Ki 3 meas. best 5.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sialidase A CHEMBL4105839 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Sialidase A CHEMBL4105839 | Ki | 5.31 | 5.31 | 4900.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.57 | 4.395 | 27100.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 4.13 | 4.085 | 74000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sialidase A | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl... | 28551100 |
| Sialidase A | Ki | = | 4900.0 | nM | 5.31 | Noncompetitive inhibition of Streptococcus pneumoniae sialidase NanA using 4-met... | 28551100 |
| Unchecked | IC50 | = | 27100.0 | nM | 4.57 | Inhibition of Streptococcus pneumoniae sialidase NanB using 4-methylumbelliferyl... | 28551100 |
| Unchecked | IC50 | = | 60500.0 | nM | 4.22 | Inhibition of Streptococcus pneumoniae sialidase NanC using 4-methylumbelliferyl... | 28551100 |
| Unchecked | Ki | = | 74000.0 | nM | 4.13 | Noncompetitive inhibition of Streptococcus pneumoniae sialidase NanB using 4-met... | 28551100 |
| Unchecked | Ki | = | 91800.0 | nM | 4.04 | Noncompetitive inhibition of Streptococcus pneumoniae sialidase NanC using 4-met... | 28551100 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28551100 | 10.1016/j.bmcl.2017.05.055 | Unchecked | 6 |
| 28551100 | 10.1016/j.bmcl.2017.05.055 | Sialidase A | 3 |
Data from ChEMBL 36 via Core Engine