Compound Detail
CHEMBL5431118
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O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCc6ccccc65)C4)nc(Cl)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL5431118 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAHILNAHEKBGES-WOCWXWTJSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
537.9
MW (Da)
0.95
ALogP
10
HBA
4
HBD
163.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.89
EC50 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL5957 | IC50 | 10.89 | 10.445 | 0.0 | 4 |
| Unchecked CHEMBL612545 | EC50 | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | IC50 | = | 0.013 | nM | 10.89 | Enzyme Activity In Vitro Assay: I. Experimental Materials and Equipment1. Malach... | - |
| 5'-nucleotidase | IC50 | = | 0.05 | nM | 10.3 | Inhibition of human CD73 | 36599229 |
| 5'-nucleotidase | IC50 | = | 0.05 | nM | 10.3 | Inhibition of human CD73 expressed in A-375 cells incubated for 15 mins by malac... | 37302340 |
| 5'-nucleotidase | IC50 | = | 0.051 | nM | 10.29 | Inhibition of human CD73 expressed in A-375 cells | 36599229 |
| Unchecked | EC50 | = | 110.0 | nM | 6.96 | Reversal of adenosine induced reduction in IFNgamma production in human PBMC cel... | 37302340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36599229 | 10.1016/j.ejmech.2022.115052 | 5'-nucleotidase | 2 |
| 37302340 | 10.1016/j.ejmech.2023.115546 | 5'-nucleotidase | 2 |
| 37302340 | 10.1016/j.ejmech.2023.115546 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine