Compound Detail
CHEMBL4075640
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Basic Information
| ChEMBL ID | CHEMBL4075640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEDLTEINBRKAJS-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
390.4
MW (Da)
5.32
ALogP
4
HBA
1
HBD
59.3
PSA (Ų)
0.45
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.63
Ki 1 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transmembrane domain-containing protein TMIGD3 CHEMBL3712907 | Ki | 7.09 | 7.09 | 82.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 6.63 | 6.63 | 235.0 | 1 |
| Transmembrane domain-containing protein TMIGD3 CHEMBL3712907 | IC50 | 6.63 | 6.63 | 235.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transmembrane domain-containing protein TMIGD3 | Ki | = | 82.0 | nM | 7.09 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... | 27721147 |
| Transmembrane domain-containing protein TMIGD3 | IC50 | = | 235.0 | nM | 6.63 | Antagonist activity at human A3 receptor expressed in CHO cells assessed as inhi... | 27721147 |
| Adenosine receptor A3 | IC50 | = | 235.0 | nM | 6.63 | Binding affinity to human adenosine A3A receptor | 34695776 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27721147 | 10.1016/j.ejmech.2016.09.076 | Transmembrane domain-containing protein TMIGD3 | 2 |
| 27721147 | 10.1016/j.ejmech.2016.09.076 | Adenosine receptor A1 | 1 |
| 27721147 | 10.1016/j.ejmech.2016.09.076 | Adenosine receptor A2a | 1 |
| 27721147 | 10.1016/j.ejmech.2016.09.076 | Adenosine receptor A2b | 1 |
| 27721147 | 10.1016/j.ejmech.2016.09.076 | Adenosine receptor A3 | 1 |
| 34695776 | 10.1016/j.ejmech.2021.113907 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine