Compound Detail
CHEMBL5597984
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O=C(O)[C@@H]1[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)c2nc(CCc3cccc(Oc4ccccc4)c3)cn21
Basic Information
| ChEMBL ID | CHEMBL5597984 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKAPFHFZEZLTLU-KUXCXQDQSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
4.12
ALogP
7
HBA
3
HBD
114.0
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heparanase CHEMBL3921 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.9 | 5.9 | 1250.0 | 1 |
| Beta-glucuronidase CHEMBL2728 | IC50 | 5.14 | 5.14 | 7210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heparanase | IC50 | = | 57.0 | nM | 7.24 | Inhibition of HPSE1 (unknown origin) | 37939863 |
| Unchecked | IC50 | = | 1250.0 | nM | 5.9 | Inhibition of GBA (unknown origin) | 37939863 |
| Beta-glucuronidase | IC50 | = | 7210.0 | nM | 5.14 | 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