Compound Detail
CHEMBL439976
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CNC(=O)[C@@H]1C[C@H](N)[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)O1
Basic Information
| ChEMBL ID | CHEMBL439976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJVZKVDNIYWWSB-NVGCLXPQSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
527.8
MW (Da)
2.06
ALogP
8
HBA
3
HBD
120.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.64 | 8.49 | 2.3 | 2 |
| Adenosine receptor A3 CHEMBL3360 | Ki | 5.47 | 5.47 | 3400.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.17 | 5.17 | 6690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 2.3 | nM | 8.64 | Binding affinity at Mutant (H272E) human adenosine A3 receptor expressed in COS-... | 11708915 |
| Adenosine receptor A3 | Ki | = | 4.6 | nM | 8.34 | Binding affinity at wild-type Adenosine A3 receptor expressed in COS-7 cells | 11708915 |
| Adenosine receptor A3 | Ki | = | 3400.0 | nM | 5.47 | Binding affinity against adenosine A3 receptor from rat brain. | 7752196 |
| Adenosine receptor A1 | Ki | = | 6690.0 | nM | 5.17 | Binding affinity against adenosine A1 receptor from rat brain. | 7752196 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11708915 | 10.1021/jm010232o | Adenosine receptor A3 | 3 |
| 7752196 | 10.1021/jm00010a017 | Adenosine receptor A1 | 1 |
| 7752196 | 10.1021/jm00010a017 | Adenosine receptor A2a | 1 |
| 7752196 | 10.1021/jm00010a017 | Adenosine receptor A3 | 1 |
| 7752196 | 10.1021/jm00010a017 | Adenosine receptors; A1 & A3 | 1 |
| 7752196 | 10.1021/jm00010a017 | Adenosine receptor A2a and A3 | 1 |
| 11708915 | 10.1021/jm010232o | Adenosine receptor A1 | 1 |
| 11708915 | 10.1021/jm010232o | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine