Compound Detail
CHEMBL66277
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C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL66277 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MULTXXBUCOCYME-HYYMDVBZSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
420.4
MW (Da)
3.62
ALogP
7
HBA
3
HBD
92.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine kinase CHEMBL3589 | IC50 | 8.82 | 8.326 | 1.5 | 5 |
| Rattus norvegicus CHEMBL376 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Adenosine kinase CHEMBL2384 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine kinase | IC50 | = | 1.5 | nM | 8.82 | Inhibition of recombinant human adenosine kinase | 10956197 |
| Rattus norvegicus | IC50 | = | 1.5 | nM | 8.82 | Antiseizure effect in rat | 14561094 |
| Adenosine kinase | IC50 | = | 1.5 | nM | 8.82 | Inhibitory activity against recombinant human adenosine kinase | 16302820 |
| Adenosine kinase | IC50 | = | 1.5 | nM | 8.82 | Inhibition of human adenosine kinase assessed as reduction in conversion of aden... | 27410258 |
| Adenosine kinase | IC50 | = | 2.8 | nM | 8.55 | In vitro inhibition of Adenosine kinase (AK) | 11405650 |
| Adenosine kinase | IC50 | = | 5.0 | nM | 8.3 | Inhibitory activity against human recombinant adenosine kinase | 14561094 |
| Adenosine kinase | IC50 | = | 134.0 | nM | 6.87 | Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma... | 11405650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10956197 | 10.1021/jm0000259 | Rattus norvegicus | 2 |
| 11405650 | 10.1021/jm000314x | Adenosine kinase | 2 |
| 16190769 | 10.1021/jm0503650 | Rattus norvegicus | 2 |
| 10956197 | 10.1021/jm0000259 | Adenosine kinase | 1 |
| 14561094 | 10.1021/jm030230z | Adenosine kinase | 1 |
| 14561094 | 10.1021/jm030230z | Rattus norvegicus | 1 |
| 16302820 | 10.1021/jm050394a | Adenosine kinase | 1 |
| 16302820 | 10.1021/jm050394a | No relevant target | 1 |
| 27410258 | 10.1021/acs.jmedchem.6b00689 | Adenosine kinase | 1 |
Data from ChEMBL 36 via Core Engine