Compound Detail
CHEMBL436649
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CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCC(=O)OC)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL436649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIECIRCONJTJAI-SASJIJFGSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
553.0
MW (Da)
1.82
ALogP
10
HBA
4
HBD
151.5
PSA (Ų)
0.19
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.93 | 8.93 | 1.2 | 1 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 8.33 | 8.33 | 4.7 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.32 | 6.32 | 482.0 | 1 |
| Adenosine receptor A1 CHEMBL3688 | Ki | 5.87 | 5.87 | 1340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 1.17 | nM | 8.93 | Displacement of radioligand from human adenosine A3 receptor expressed in CHO ce... | 18424135 |
| Adenosine receptor A3 | Ki | = | 4.65 | nM | 8.33 | Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide fr... | 18424135 |
| Adenosine receptor A1 | Ki | = | 482.0 | nM | 6.32 | Displacement of radioligand from human adenosine A1 receptor expressed in CHO ce... | 18424135 |
| Adenosine receptor A1 | Ki | = | 1340.0 | nM | 5.87 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide f... | 18424135 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18424135 | 10.1016/j.bmcl.2008.04.001 | Adenosine receptor A1 | 2 |
| 18424135 | 10.1016/j.bmcl.2008.04.001 | Adenosine receptor A3 | 2 |
| 18424135 | 10.1016/j.bmcl.2008.04.001 | Adenosine receptor A2a | 2 |
| 18424135 | 10.1016/j.bmcl.2008.04.001 | Unchecked | 1 |
| 18424135 | 10.1016/j.bmcl.2008.04.001 | Adenosine receptors; A1 & A3 | 1 |
Data from ChEMBL 36 via Core Engine