Compound Detail
CHEMBL5404984
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CO[C@H]1[C@H](O)[C@@H](O)c2nc(CCc3cccc(Oc4ccccc4)c3)cn2[C@@H]1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5404984 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVWJDZKITFFVCA-DOIPELPJSA-N |
3
Targets
6
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
424.4
MW (Da)
2.51
ALogP
7
HBA
3
HBD
114.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heparanase CHEMBL3921 | IC50 | 6.36 | 6.36 | 442.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.36 | 6.36 | 439.0 | 2 |
| Beta-glucuronidase CHEMBL2728 | IC50 | 6.08 | 6.08 | 839.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.833 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 2.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heparanase | IC50 | = | 442.0 | nM | 6.36 | Inhibition of recombinant human HPSE1 using biotinylated heparan sulfate-Eu cryp... | 37660465 |
| Unchecked | IC50 | = | 439.0 | nM | 6.36 | Inhibition of recombinant human GBA using 4-MUBDG as substrate pre-incubated for... | 37660465 |
| Heparanase | IC50 | = | 442.0 | nM | 6.36 | Inhibition of HPSE1 (unknown origin) | 37939863 |
| Unchecked | IC50 | = | 439.0 | nM | 6.36 | Inhibition of GBA (unknown origin) | 37939863 |
| Beta-glucuronidase | IC50 | = | 839.0 | nM | 6.08 | Inhibition of recombinant human GUSbeta using 4-MUG as substrate pre-incubated f... | 37660465 |
| Beta-glucuronidase | IC50 | = | 839.0 | nM | 6.08 | Inhibition of GUSbeta (unknown origin) | 37939863 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37660465 | 10.1016/j.bmc.2023.117460 | ADMET | 11 |
| 37660465 | 10.1016/j.bmc.2023.117460 | Unchecked | 2 |
| 37660465 | 10.1016/j.bmc.2023.117460 | Heparanase | 1 |
| 37660465 | 10.1016/j.bmc.2023.117460 | Beta-glucuronidase | 1 |
| 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