Compound Detail
CHEMBL3347523
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CCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL3347523 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNRVAHOSWLWYPO-QJUVDKAYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
690.8
MW (Da)
5.23
ALogP
11
HBA
7
HBD
220.5
PSA (Ų)
0.05
QED
4
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heparanase CHEMBL3921 | IC50 | 5.52 | 5.28 | 3000.0 | 2 |
| Telomerase reverse transcriptase CHEMBL2916 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| B16-F10 CHEMBL612656 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heparanase | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of human HPSE assessed as residual amount of heparin using porcine he... | 32222663 |
| Telomerase reverse transcriptase | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of telomerase (unknown origin) by TRAP assay | - |
| Heparanase | IC50 | = | 9190.0 | nM | 5.04 | Inhibition of Heparanase-1 (unknown origin) by HTRF method | 36368497 |
| B16-F10 | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of cell migration in mouse B16-F10 cells by wound healing assay | 32222663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C0MD00241K | Telomerase reverse transcriptase | 1 |
| 36368497 | 10.1016/j.bmcl.2022.129050 | Heparanase | 1 |
| 32222663 | 10.1016/j.ejmech.2020.112221 | Heparanase | 1 |
| 32222663 | 10.1016/j.ejmech.2020.112221 | B16-F10 | 1 |
Data from ChEMBL 36 via Core Engine