Compound Detail
CHEMBL3745803
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Basic Information
| ChEMBL ID | CHEMBL3745803 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WESMFTUKYUALDR-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
246.3
MW (Da)
2.81
ALogP
4
HBA
1
HBD
58.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.26
Kd 1 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transmembrane domain-containing protein TMIGD3 CHEMBL3712907 | Ki | 6.26 | 6.26 | 549.5 | 1 |
| Transmembrane domain-containing protein TMIGD3 CHEMBL3712907 | Kd | 6.13 | 6.13 | 741.3 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 4.25 | 4.25 | 56234.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transmembrane domain-containing protein TMIGD3 | Ki | = | 549.54 | nM | 6.26 | Displacement of CA200645 from human adenosine A3 receptor expressed in CHO CRE-S... | 26592528 |
| Transmembrane domain-containing protein TMIGD3 | Kd | = | 741.31 | nM | 6.13 | Competitive antagonist activity at YFP linked human adenosine A3 receptor expres... | 26592528 |
| Adenosine receptor A1 | Ki | = | 56234.13 | nM | 4.25 | Displacement of CA200645 from human adenosine A1 receptor expressed in CHO cells... | 26592528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26592528 | 10.1021/acs.jmedchem.5b01120 | Transmembrane domain-containing protein TMIGD3 | 2 |
| 26592528 | 10.1021/acs.jmedchem.5b01120 | Adenosine receptor A1 | 1 |
| 26592528 | 10.1021/acs.jmedchem.5b01120 | Adenosine receptors; A1 & A3 | 1 |
| 26592528 | 10.1021/acs.jmedchem.5b01120 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine