Compound Detail
CHEMBL98637
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COc1ccc(CCNc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
Basic Information
| ChEMBL ID | CHEMBL98637 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPVFQOIXIGJFNL-SCFUHWHPSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
416.4
MW (Da)
-0.32
ALogP
11
HBA
5
HBD
160.8
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094117 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | IC50 | 6.04 | 6.04 | 912.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | IC50 | = | 23.0 | nM | 7.64 | Concentration required for 50% inhibition of [3H]NECA binding on rat brain adeno... | 1875349 |
| Adenosine receptor A2a | IC50 | = | 23.0 | nM | 7.64 | Binding affinity for Adenosine A2A receptor using [3H]ZM-24138 in rat | 12270178 |
| Adenosine receptor A1 | IC50 | = | 912.0 | nM | 6.04 | Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adeno... | 1875349 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11063610 | 10.1021/jm000287a | Phosphoglycerate kinase | 1 |
| 1875349 | 10.1021/jm00112a035 | Adenosine receptor A1 | 1 |
| 1875349 | 10.1021/jm00112a035 | Adenosine A2 receptor | 1 |
| 1875349 | 10.1021/jm00112a035 | Adenosine receptors; A1 & A2 | 1 |
| 12270178 | 10.1016/s0960-894x(02)00609-1 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine