Compound Detail
CHEMBL3954022
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Basic Information
| ChEMBL ID | CHEMBL3954022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGCAJYTWQQSMPO-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
211.2
MW (Da)
1.37
ALogP
5
HBA
1
HBD
69.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 6 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Kd | 5.96 | 5.96 | 1110.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Kd | 4.64 | 4.64 | 22900.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | Kd | 3.96 | 3.96 | 109000.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Kd | 3.92 | 3.92 | 120000.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Kd | 3.8 | 3.8 | 160000.0 | 1 |
| CREB-binding protein CHEMBL5747 | Kd | 2.68 | 2.68 | 2100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Kd | = | 1110.0 | nM | 5.96 | Binding affinity to human wild type adenosine A2A receptor expressed in Expi293F... | 35859869 |
| Adenosine receptor A1 | Kd | = | 22900.0 | nM | 4.64 | Binding affinity to human wild type adenosine A1 receptor expressed in Expi293F ... | 35859869 |
| Bromodomain-containing protein 4 | Kd | = | 109000.0 | nM | 3.96 | Binding affinity to human His10-tagged BRD4 expressed in Escherichia coli BL21(D... | 27994766 |
| Adenosine receptor A2b | Kd | = | 120000.0 | nM | 3.92 | Binding affinity to human wild type adenosine A2B receptor expressed in Expi293F... | 35859869 |
| Adenosine receptor A3 | Kd | = | 160000.0 | nM | 3.8 | Binding affinity to human wild type adenosine A3 receptor expressed in Expi293F ... | 35859869 |
| CREB-binding protein | Kd | = | 2100000.0 | nM | 2.68 | Binding affinity to human His10-tagged CREBBP expressed in Escherichia coli BL21... | 27994766 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35859869 | 10.1021/acsmedchemlett.2c00099 | Adenosine receptor A2a | 4 |
| 27994766 | 10.1021/acsmedchemlett.6b00154 | CREB-binding protein | 1 |
| 27994766 | 10.1021/acsmedchemlett.6b00154 | Bromodomain-containing protein 4 | 1 |
| 27994766 | 10.1021/acsmedchemlett.6b00154 | Unchecked | 1 |
| 35859869 | 10.1021/acsmedchemlett.2c00099 | Adenosine receptor A1 | 1 |
| 35859869 | 10.1021/acsmedchemlett.2c00099 | Adenosine receptor A2b | 1 |
| 35859869 | 10.1021/acsmedchemlett.2c00099 | Adenosine receptor A3 | 1 |
| 35859869 | 10.1021/acsmedchemlett.2c00099 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine