Compound Detail
CHEMBL611099
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CCCNS(=O)(=O)c1ccc(NC(=O)Nc2ncnc3c2ncn3C2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL611099 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDQKYEZFWVBNCI-VDXVPGQCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
548.6
MW (Da)
-0.09
ALogP
11
HBA
6
HBD
209.7
PSA (Ų)
0.21
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.54 | 6.54 | 290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 25.0 | nM | 7.6 | Displacement of [125I]AB-MECA binding to Adenosine A3 receptor expressed in CHO ... | 15481989 |
| Adenosine receptor A1 | Ki | = | 290.0 | nM | 6.54 | Displacement of [3H]CHA binding to Adenosine A1 receptor expressed in CHO cells | 15481989 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15481989 | 10.1021/jm0408161 | Adenosine receptor A2a | 2 |
| 15481989 | 10.1021/jm0408161 | Adenosine receptor A1 | 1 |
| 15481989 | 10.1021/jm0408161 | Adenosine receptor A3 | 1 |
| 15481989 | 10.1021/jm0408161 | Adenosine receptors; A1 & A3 | 1 |
Data from ChEMBL 36 via Core Engine