Compound Detail
CHEMBL3745868
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Basic Information
| ChEMBL ID | CHEMBL3745868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAUSWBWHCCDNIU-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
300.4
MW (Da)
4.49
ALogP
4
HBA
1
HBD
42.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.47
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 | 7.47 | 7.435 | 33.9 | 2 |
| Transmembrane domain-containing protein TMIGD3 CHEMBL3712907 | Kd | 6.13 | 6.13 | 741.3 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.54 | 5.54 | 2900.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.43 | 5.43 | 3715.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transmembrane domain-containing protein TMIGD3 | Ki | = | 33.88 | nM | 7.47 | Displacement of CA200645 from human adenosine A3 receptor expressed in CHO CRE-S... | 26592528 |
| Transmembrane domain-containing protein TMIGD3 | Ki | = | 40.0 | nM | 7.4 | 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 A2a | Ki | = | 2900.0 | nM | 5.54 | Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HeL... | 26592528 |
| Adenosine receptor A1 | Ki | = | 3715.35 | nM | 5.43 | 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 | 3 |
| 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 |
| 26592528 | 10.1021/acs.jmedchem.5b01120 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine