Compound Detail
CHEMBL2113602
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 | CHEMBL2113602 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAXFOAXYSPIKAQ-KQYNXXCUSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
423.2
MW (Da)
0.00
ALogP
9
HBA
3
HBD
119.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.3
Ki 2 meas. best 6.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.59 | 6.59 | 257.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.41 | 5.41 | 3900.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.06 | 4.06 | 88000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 257.0 | nM | 6.59 | Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [1... | 11784146 |
| Adenosine receptor A2a | Ki | = | 3900.0 | nM | 5.41 | Binding affinity at Adenosine A2A receptor in rat striatal membrane by [3H]ZM-24... | 11784146 |
| Trypanosoma brucei rhodesiense | IC50 | = | 5000.0 | nM | 5.3 | Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei rhodes... | 28284860 |
| Trypanosoma cruzi | IC50 | = | 88000.0 | nM | 4.06 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen strain C2C4 amastig... | 28284860 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28284860 | 10.1016/j.bmc.2017.02.016 | Unchecked | 3 |
| 11784146 | 10.1021/jm010952v | Adenosine receptor A2a | 2 |
| 11784146 | 10.1021/jm010952v | Adenosine receptor A3 | 2 |
| 11784146 | 10.1021/jm010952v | Adenosine receptor A1 | 1 |
| 28284860 | 10.1016/j.bmc.2017.02.016 | Trypanosoma brucei rhodesiense | 1 |
| 28284860 | 10.1016/j.bmc.2017.02.016 | Trypanosoma cruzi | 1 |
| 28284860 | 10.1016/j.bmc.2017.02.016 | Leishmania donovani | 1 |
Data from ChEMBL 36 via Core Engine