Compound Detail
CHEMBL5416552
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C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N(C)C)cc(Cl)nc32)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL5416552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPFSGJANVDUHFX-DTIJRBEXSA-N |
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
545.0
MW (Da)
0.94
ALogP
10
HBA
4
HBD
167.5
PSA (Ų)
0.17
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL5957 | IC50 | 8.7 | 8.2567 | 2.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.9 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | IC50 | = | 2.0 | nM | 8.7 | Inhibition of the CD73 Enzyme In Vitro: For measurements of soluble CD73 enzyme ... | - |
| 5'-nucleotidase | IC50 | = | 2.1 | nM | 8.68 | Inhibition of soluble C-terminal 6His-tagged recombinant human CD73 (27 to 547 r... | 36529947 |
| 5'-nucleotidase | IC50 | = | 41.0 | nM | 7.39 | Inhibition of CD73 in human plasma incubated for 15 mins in presence of 15N5-AMP... | 36529947 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36529947 | 10.1021/acs.jmedchem.2c01287 | 5'-nucleotidase | 2 |
| 36529947 | 10.1021/acs.jmedchem.2c01287 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine