Compound Detail
CHEMBL1096804
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL1096804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJDOBNFAFBWYNL-SRABZTEZSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
1.70
ALogP
8
HBA
3
HBD
104.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.92
Ki 1 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine kinase CHEMBL2982 | Ki | 5.12 | 5.12 | 7500.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.92 | 4.92 | 11900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine kinase | Ki | = | 7500.0 | nM | 5.12 | Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioact... | 20456959 |
| ADMET | IC50 | = | 11900.0 | nM | 4.92 | Cytotoxicity against human CRL1634 cells after 48 hrs by MTT assay | 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 | 2 |
| 20456959 | 10.1016/j.bmc.2010.04.003 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine