Compound Detail
CHEMBL296135
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O[C@@H]1[C@H](O)[C@@H](c2ccon2)O[C@H]1n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
Basic Information
| ChEMBL ID | CHEMBL296135 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBYMTSRJCMVUJS-LUXYFRNMSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
554.7
MW (Da)
2.68
ALogP
10
HBA
3
HBD
131.3
PSA (Ų)
0.25
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.11 | 8.11 | 7.8 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 7.8 | nM | 8.11 | Binding affinity for adenosine A3 receptor as inhibition of [125I]AB-MECA bindin... | 9873431 |
| Adenosine receptor A1 | Ki | = | 1900.0 | nM | 5.72 | Binding affinity for adenosine A1 receptor as inhibition of 3[H]-R-PIA binding i... | 9873431 |
| Adenosine receptor A2a | Ki | = | 1900.0 | nM | 5.72 | Binding affinity for adenosine A2a receptor as inhibition of 3[H]-CGS 21680 bind... | 9873431 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873431 | 10.1016/s0960-894x(98)00302-3 | Adenosine receptor A1 | 1 |
| 9873431 | 10.1016/s0960-894x(98)00302-3 | Adenosine receptor A2a | 1 |
| 9873431 | 10.1016/s0960-894x(98)00302-3 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine