Compound Detail
CHEMBL2333316
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Basic Information
| ChEMBL ID | CHEMBL2333316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPLUIYHKSADQOZ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
463.5
MW (Da)
3.47
ALogP
5
HBA
1
HBD
86.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.51
Ki 2 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-hexosaminidase subunit beta CHEMBL5877 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| Protein O-GlcNAcase CHEMBL5921 | Ki | 5.5 | 5.5 | 3200.0 | 1 |
| Beta-N-acetyl-D-hexosaminidase-A/B CHEMBL3038485 | Ki | 5.49 | 5.49 | 3220.0 | 1 |
| Beta-hexosaminidase subunit alpha CHEMBL1250415 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-hexosaminidase subunit beta | IC50 | = | 3100.0 | nM | 5.51 | Competitive inhibition of human beta-N-acetyl-D-hexosaminidase-B using 4-Methylu... | 24900704 |
| Protein O-GlcNAcase | Ki | = | 3200.0 | nM | 5.5 | Inhibition of human beta-N-acetylhexosaminidase using p-nitrophenyl glycoside as... | 30613333 |
| Beta-N-acetyl-D-hexosaminidase-A/B | Ki | = | 3220.0 | nM | 5.49 | Inhibition of human beta-N-acetyl-D-hexosaminidase-A/B using 4-Methylumbellifery... | 24900704 |
| Beta-hexosaminidase subunit alpha | IC50 | = | 6000.0 | nM | 5.22 | Competitive inhibition of human beta-N-acetyl-D-hexosaminidase-A using 4-Methylu... | 24900704 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23363020 | 10.1021/jm301557k | Unchecked | 1 |
| 24900704 | 10.1021/ml300475m | Beta-hexosaminidase subunit beta | 1 |
| 24900704 | 10.1021/ml300475m | Beta-hexosaminidase subunit alpha | 1 |
| 24900704 | 10.1021/ml300475m | Beta-N-acetyl-D-hexosaminidase-A/B | 1 |
| 30613333 | 10.1021/acsmedchemlett.8b00406 | Protein O-GlcNAcase | 1 |
Data from ChEMBL 36 via Core Engine