Compound Detail
CHEMBL5402847
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Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL5402847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFZKPWFNIIBZJD-XNIJJKJLSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
493.9
MW (Da)
-0.15
ALogP
11
HBA
5
HBD
203.1
PSA (Ų)
0.21
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL5957 | IC50 | 7.0 | 6.68 | 100.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 20.4 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 1.8 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | IC50 | = | 100.0 | nM | 7.0 | Inhibition of recombinant human CD73 | 36529947 |
| 5'-nucleotidase | IC50 | = | 434.0 | nM | 6.36 | Inhibition of cell surface anchored CD73 (unknown origin) expressed in human SK-... | 36529947 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36529947 | 10.1021/acs.jmedchem.2c01287 | 5'-nucleotidase | 2 |
| 36529947 | 10.1021/acs.jmedchem.2c01287 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine