Compound Detail
CHEMBL28057
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
OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)C[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL28057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWHAIDUMUGNTQL-BZIRYSOJSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
511.8
MW (Da)
3.00
ALogP
7
HBA
3
HBD
96.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.04 | 6.04 | 912.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.06 | 5.06 | 8730.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 4.59 | 4.59 | 25400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 912.0 | nM | 6.04 | Ability to displace specific radioligand [125I]AB-MECA binding at human Adenosin... | 11392549 |
| Adenosine receptor A1 | Ki | = | 8730.0 | nM | 5.06 | Ability to displace specific radioligand [3H]R-PIA binding at Adenosine A1 recep... | 11392549 |
| Adenosine receptor A2a | Ki | = | 25400.0 | nM | 4.59 | Ability to displace specific radioligand [3H]-CGS- 21680 binding at A2A receptor... | 11392549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11392549 | 10.1016/s0960-894x(01)00213-x | Adenosine receptor A1 | 1 |
| 11392549 | 10.1016/s0960-894x(01)00213-x | Adenosine receptor A2a | 1 |
| 11392549 | 10.1016/s0960-894x(01)00213-x | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine