Compound Detail
CHEMBL1094887
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OC[C@H]1C[C@@H](n2cnc3c(SCc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL1094887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYRJQASENBRCCB-CUBALJKWSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
406.9
MW (Da)
2.05
ALogP
8
HBA
3
HBD
104.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.84
Ki 1 meas. best 4.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 4.84 | 4.84 | 14500.0 | 1 |
| Adenosine kinase CHEMBL2982 | Ki | 4.81 | 4.81 | 15600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 14500.0 | nM | 4.84 | Cytotoxicity against human CRL1634 cells after 48 hrs by MTT assay | 20456959 |
| Adenosine kinase | Ki | = | 15600.0 | nM | 4.81 | Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioact... | 20456959 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20456959 | 10.1016/j.bmc.2010.04.003 | Toxoplasma gondii | 12 |
| 20456959 | 10.1016/j.bmc.2010.04.003 | Adenosine kinase | 1 |
| 20456959 | 10.1016/j.bmc.2010.04.003 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine