Compound Detail
CHEMBL180236
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CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5ccc(C)cc5)n4)cc3)[nH]c2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL180236 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTTFKOZHQXOLAS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
4.31
ALogP
9
HBA
1
HBD
120.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 7.04 | 7.04 | 91.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.95 | 6.95 | 113.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.0 | 6.0 | 1010.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 91.0 | nM | 7.04 | Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) ra... | 15664822 |
| Adenosine receptor A1 | Ki | = | 113.0 | nM | 6.95 | Binding affinity for adenosine A1 receptor by using as [3H]CPX (0.5 nM) radiolig... | 15664822 |
| Adenosine receptor A2a | Ki | = | 1010.0 | nM | 6.0 | Binding affinity for adenosine A2a receptor by using as [3H]ZM-241385 (2 nM) rad... | 15664822 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15664822 | 10.1016/j.bmcl.2004.11.044 | Adenosine receptor A2b | 1 |
| 15664822 | 10.1016/j.bmcl.2004.11.044 | Adenosine receptor A1 | 1 |
| 15664822 | 10.1016/j.bmcl.2004.11.044 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine