Compound Detail
CHEMBL4559735
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COc1ccc2c3c(cccc13)C(=O)N(CCNCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C2=O
Basic Information
| ChEMBL ID | CHEMBL4559735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJJNFHFOXQPKEO-QRBWNZBVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
-0.29
ALogP
10
HBA
5
HBD
157.7
PSA (Ų)
0.20
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein O-GlcNAcase CHEMBL5921 | Ki | 5.17 | 5.17 | 6700.0 | 1 |
| Beta-hexosaminidase subunit beta CHEMBL5877 | Ki | 4.25 | 4.25 | 56200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein O-GlcNAcase | Ki | = | 6700.0 | nM | 5.17 | Inhibition of recombinant human OGA expressed in Escherichia coli BL21 (DE3) usi... | 30613333 |
| Beta-hexosaminidase subunit beta | Ki | = | 56200.0 | nM | 4.25 | Inhibition of recombinant human His6-tagged HexB expressed in Pichia pastoris us... | 30613333 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30613333 | 10.1021/acsmedchemlett.8b00406 | Protein O-GlcNAcase | 2 |
| 30613333 | 10.1021/acsmedchemlett.8b00406 | Beta-hexosaminidase subunit beta | 2 |
| 30613333 | 10.1021/acsmedchemlett.8b00406 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine