Compound Detail
CHEMBL400812
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Basic Information
| ChEMBL ID | CHEMBL400812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTSLXTFUHPGTTR-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
425.4
MW (Da)
3.58
ALogP
7
HBA
1
HBD
90.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.24
Ki 2 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | IC50 | 9.24 | 9.24 | 0.6 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.09 | 7.09 | 80.9 | 1 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 5.82 | 5.82 | 1527.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | IC50 | = | 0.58 | nM | 9.24 | Antagonist activity at human adenosine A3 receptor expressed in CHO cells assess... | 17927167 |
| Adenosine receptor A3 | Ki | = | 1.1 | nM | 8.96 | Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO ce... | 17927167 |
| Adenosine receptor A1 | Ki | = | 80.9 | nM | 7.09 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 17927167 |
| Adenosine receptor A2b | IC50 | = | 1527.0 | nM | 5.82 | Antagonist activity at human adenosine A2B receptor expressed in CHO cells asses... | 17927167 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17927167 | 10.1021/jm0708376 | Adenosine receptor A3 | 2 |
| 17927167 | 10.1021/jm0708376 | Adenosine receptor A1 | 1 |
| 17927167 | 10.1021/jm0708376 | Adenosine receptor A2a | 1 |
| 17927167 | 10.1021/jm0708376 | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine