Compound Detail
CHEMBL481858
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C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL481858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMUUEKFPLKGIMK-NVIHGZOMSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
383.8
MW (Da)
0.84
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.4
Ki 1 meas. best 5.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenylate cyclase type 2 CHEMBL2958 | IC50 | 5.4 | 5.4 | 4010.0 | 1 |
| Adenosine receptor A1 CHEMBL4975 | Ki | 5.27 | 5.27 | 5370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenylate cyclase type 2 | IC50 | = | 4010.0 | nM | 5.4 | Inhibition of adenylyl cyclase activity in rat cortical membranes | 15743197 |
| Adenosine receptor A1 | Ki | = | 5370.0 | nM | 5.27 | Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical m... | 15743197 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15743197 | 10.1021/jm049408n | Adenylate cyclase type 2 | 2 |
| 15743197 | 10.1021/jm049408n | Adenosine receptor A1 | 1 |
| 15743197 | 10.1021/jm049408n | Adenosine receptor A2a | 1 |
| 15743197 | 10.1021/jm049408n | Adenosine receptor A3 | 1 |
| 15743197 | 10.1021/jm049408n | Adenosine receptors; A1 & A2a | 1 |
| 18588281 | 10.1021/jm800205c | K562 | 1 |
| 18588281 | 10.1021/jm800205c | Caco-2 | 1 |
| 18588281 | 10.1021/jm800205c | HT-29 | 1 |
| 18588281 | 10.1021/jm800205c | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine