Compound Detail
CHEMBL5273557
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O=C(O)[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CCc3ccc(C(F)(F)F)cc3)cn21
Basic Information
| ChEMBL ID | CHEMBL5273557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LZSIPXVQPVTVNE-RFQIPJPRSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
386.3
MW (Da)
1.08
ALogP
6
HBA
4
HBD
115.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-glucuronidase CHEMBL2728 | IC50 | 8.01 | 8.01 | 9.8 | 1 |
| Heparanase CHEMBL3921 | IC50 | 5.47 | 5.47 | 3410.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-glucuronidase | IC50 | = | 9.75 | nM | 8.01 | Inhibition of human beta-glucuronidase | 36368497 |
| Heparanase | IC50 | = | 3410.0 | nM | 5.47 | Inhibition of Heparanase-1 (unknown origin) by HTRF method | 36368497 |
| Heparanase | IC50 | = | 3410.0 | nM | 5.47 | Inhibition of recombinant human HPSE1 using biotinylated heparan sulfate-Eu cryp... | 37660465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36368497 | 10.1016/j.bmcl.2022.129050 | Heparanase | 1 |
| 36368497 | 10.1016/j.bmcl.2022.129050 | Beta-glucuronidase | 1 |
| 37660465 | 10.1016/j.bmc.2023.117460 | Heparanase | 1 |
Data from ChEMBL 36 via Core Engine