Compound Detail
CHEMBL5283021
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CCCCCCCCCCCCCCCc1cc(-c2cn([C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3N)nn2)ccc1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5283021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBHOHJQIXUMOHW-URYJJRPLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
574.7
MW (Da)
4.31
ALogP
9
HBA
5
HBD
181.0
PSA (Ų)
0.16
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heparanase CHEMBL3921 | IC50 | 4.67 | 4.67 | 21500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heparanase | IC50 | = | 21500.0 | nM | 4.67 | Inhibition of Heparanase-1 (unknown origin) by HTRF method | 36368497 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36368497 | 10.1016/j.bmcl.2022.129050 | Heparanase | 1 |
Data from ChEMBL 36 via Core Engine