Compound Detail
CHEMBL3751978
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Basic Information
| ChEMBL ID | CHEMBL3751978 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEICTKKFFRIURH-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
387.4
MW (Da)
4.39
ALogP
7
HBA
1
HBD
85.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.63
IC50 1 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.63 | 8.63 | 2.3 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 8.26 | 8.26 | 5.5 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.26 | 6.26 | 552.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 2.34 | nM | 8.63 | Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membra... | 26638043 |
| Adenosine receptor A3 | IC50 | = | 5.47 | nM | 8.26 | Antagonist activity at human A3 receptor expressed in CHO cells assessed as inhi... | 26638043 |
| Adenosine receptor A1 | Ki | = | 552.0 | nM | 6.26 | Displacement of [3H]DPCPX at human A1 receptor expressed in CHO cell membrane af... | 26638043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26638043 | 10.1016/j.ejmech.2015.11.015 | Adenosine receptor A3 | 2 |
| 26638043 | 10.1016/j.ejmech.2015.11.015 | Adenosine receptor A1 | 1 |
| 26638043 | 10.1016/j.ejmech.2015.11.015 | Adenosine receptor A2a | 1 |
| 26638043 | 10.1016/j.ejmech.2015.11.015 | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine