Compound Detail
CHEMBL5409470
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O=C(O)[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CCc3cccc(Oc4ccccc4)c3)cn21
Basic Information
| ChEMBL ID | CHEMBL5409470 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCQUVPLCJSCNPK-ZGXWSNOMSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
410.4
MW (Da)
1.86
ALogP
7
HBA
4
HBD
125.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-glucuronidase CHEMBL2728 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| Heparanase CHEMBL3921 | IC50 | 6.33 | 6.33 | 467.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.183 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 1.6 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-glucuronidase | IC50 | = | 8.0 | nM | 8.1 | Inhibition of recombinant human GUSbeta using 4-MUG as substrate pre-incubated f... | 37660465 |
| Unchecked | IC50 | = | 53.0 | nM | 7.28 | Inhibition of recombinant human GBA using 4-MUBDG as substrate pre-incubated for... | 37660465 |
| Heparanase | IC50 | = | 467.0 | nM | 6.33 | Inhibition of recombinant human HPSE1 using biotinylated heparan sulfate-Eu cryp... | 37660465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37660465 | 10.1016/j.bmc.2023.117460 | ADMET | 5 |
| 37660465 | 10.1016/j.bmc.2023.117460 | Heparanase | 1 |
| 37660465 | 10.1016/j.bmc.2023.117460 | Beta-glucuronidase | 1 |
| 37660465 | 10.1016/j.bmc.2023.117460 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine