Compound Detail
CHEMBL479811
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N#Cc1ccc(CSc2ncnc3c2ccn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL479811 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRGDTLCHPMFLMT-YKTARERQSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
398.4
MW (Da)
1.21
ALogP
9
HBA
3
HBD
124.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.28
Ki 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine kinase CHEMBL2982 | Ki | 5.28 | 5.28 | 5200.0 | 1 |
| Toxoplasma gondii CHEMBL612888 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toxoplasma gondii | IC50 | = | 5300.0 | nM | 5.28 | Antitoxoplasma activity against wild type Toxoplasma gondii RH assessed as survi... | 18563892 |
| Adenosine kinase | Ki | = | 5200.0 | nM | 5.28 | Binding affinity to purified Toxoplasma gondii adenosine kinase | 18563892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18563892 | 10.1021/jm800201s | Toxoplasma gondii | 9 |
| 18563892 | 10.1021/jm800201s | ADMET | 4 |
| 18563892 | 10.1021/jm800201s | Adenosine kinase | 1 |
Data from ChEMBL 36 via Core Engine