Compound Detail
CHEMBL2113699
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CNC(=O)[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)O1
Basic Information
| ChEMBL ID | CHEMBL2113699 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKUMPRPHQWARCG-IQUTYRLHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
570.8
MW (Da)
2.66
ALogP
9
HBA
2
HBD
120.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL3360 | Ki | 7.2 | 7.2 | 62.5 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.11 | 6.11 | 778.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 4.8 | 4.8 | 15900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 62.5 | nM | 7.2 | Binding affinity against adenosine A3 receptor from rat brain. | 7752196 |
| Adenosine receptor A1 | Ki | = | 778.0 | nM | 6.11 | Binding affinity against adenosine A1 receptor from rat brain. | 7752196 |
| Adenosine receptor A2a | Ki | = | 15900.0 | nM | 4.8 | Binding affinity against adenosine A2A receptor from rat brain. | 7752196 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7752196 | 10.1021/jm00010a017 | 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 receptors; A1 & A3 | 1 |
| 7752196 | 10.1021/jm00010a017 | Adenosine receptor A2a and A3 | 1 |
Data from ChEMBL 36 via Core Engine