Compound Detail
CHEMBL429850
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COc1ccc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)c(CN(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL429850 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDKRPWSDORFUBF-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
3.94
ALogP
9
HBA
1
HBD
107.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.05
IC50 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 0.9 | nM | 9.05 | Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK... | 18329269 |
| Adenosine receptor A1 | Ki | = | 200.0 | nM | 6.7 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 c... | 18329269 |
| Cytochrome P450 3A4 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of CYP3A4 | 18329269 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18329269 | 10.1016/j.bmcl.2008.02.032 | Cytochrome P450 3A4 | 1 |
| 18329269 | 10.1016/j.bmcl.2008.02.032 | Adenosine receptor A2a | 1 |
| 18329269 | 10.1016/j.bmcl.2008.02.032 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine