Compound Detail
CHEMBL235513
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Basic Information
| ChEMBL ID | CHEMBL235513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INRIIUBXDAGQHA-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
445.9
MW (Da)
3.92
ALogP
7
HBA
1
HBD
90.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.8
IC50 1 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 8.5 | 8.5 | 3.1 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 1.6 | nM | 8.8 | Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO ce... | 17927167 |
| Adenosine receptor A3 | IC50 | = | 3.14 | nM | 8.5 | Antagonist activity at human adenosine A3 receptor expressed in CHO cells assess... | 17927167 |
| Adenosine receptor A1 | Ki | = | 2700.0 | nM | 5.57 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 17927167 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17927167 | 10.1021/jm0708376 | Adenosine receptor A3 | 2 |
| 17927167 | 10.1021/jm0708376 | Adenosine receptor A2b | 2 |
| 17927167 | 10.1021/jm0708376 | Adenosine receptor A1 | 1 |
| 17927167 | 10.1021/jm0708376 | Adenosine receptor A2a | 1 |
| 17927167 | 10.1021/jm0708376 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine