Compound Detail
CHEMBL5556305
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O=C(O)C(Cc1ccccc1)(OCc1n[nH]c2cc(-n3nnc4c(F)cc(C5CCC5)cc43)ccc12)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5556305 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRKVXQRTGIDRRW-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
529.5
MW (Da)
4.37
ALogP
7
HBA
3
HBD
143.2
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.21 | 6.03 | 620.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 620.0 | nM | 6.21 | Inhibition of CD73 in human MDA-MB-231 cells using AMP substrate measured after ... | 38809692 |
| Unchecked | IC50 | = | 1420.0 | nM | 5.85 | Inhibition of recombinant human CD73 expressed in Escherichia coli using AMP as ... | 38809692 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38809692 | 10.1021/acs.jmedchem.4c00825 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine