Compound Detail
CHEMBL5598169
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CC(C)O[C@H]1[C@H](O)[C@@H](O)c2nc(CCc3cccc(Oc4ccccc4)c3)cn2[C@@H]1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5598169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZRSJGCHFTYPPL-WBADGQHESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
3.29
ALogP
7
HBA
3
HBD
114.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heparanase CHEMBL3921 | IC50 | 6.21 | 6.21 | 621.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.41 | 4.41 | 38600.0 | 1 |
| Beta-glucuronidase CHEMBL2728 | IC50 | 4.38 | 4.38 | 41800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heparanase | IC50 | = | 621.0 | nM | 6.21 | Inhibition of HPSE1 (unknown origin) | 37939863 |
| Unchecked | IC50 | = | 38600.0 | nM | 4.41 | Inhibition of GBA (unknown origin) | 37939863 |
| Beta-glucuronidase | IC50 | = | 41800.0 | nM | 4.38 | Inhibition of GUSbeta (unknown origin) | 37939863 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37939863 | 10.1016/j.bmcl.2023.129543 | Heparanase | 1 |
| 37939863 | 10.1016/j.bmcl.2023.129543 | Beta-glucuronidase | 1 |
| 37939863 | 10.1016/j.bmcl.2023.129543 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine