Compound Detail
CHEMBL3752438
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Basic Information
| ChEMBL ID | CHEMBL3752438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHACINSCPZTLKI-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
422.4
MW (Da)
4.14
ALogP
7
HBA
1
HBD
94.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.41
Ki 1 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.01 | 8.01 | 9.8 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 9.83 | nM | 8.01 | Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membra... | 26638043 |
| Adenosine receptor A3 | IC50 | = | 39.0 | nM | 7.41 | Antagonist activity at human A3 receptor expressed in CHO cells assessed as inhi... | 26638043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26638043 | 10.1016/j.ejmech.2015.11.015 | Adenosine receptor A3 | 3 |
| 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