Compound Detail
CHEMBL5532247
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O=C(O)C(Cc1ccccc1)(OCc1n[nH]c2cc(-n3nnc4c(F)cc(NC5CCCC5)cc43)ccc12)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5532247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMMUBXAFMRMKDQ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
4.46
ALogP
8
HBA
4
HBD
155.2
PSA (Ų)
0.18
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.31 | 6.28 | 490.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 490.0 | nM | 6.31 | Inhibition of recombinant human CD73 expressed in Escherichia coli using AMP as ... | 38809692 |
| Unchecked | IC50 | = | 560.0 | nM | 6.25 | Inhibition of CD73 in human MDA-MB-231 cells using AMP substrate measured after ... | 38809692 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38809692 | 10.1021/acs.jmedchem.4c00825 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine