Compound Detail
CHEMBL2401954
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CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(S(=O)(=O)O)cc4)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL2401954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCBOOPKKNOXUFP-WANRRHMFSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
609.1
MW (Da)
1.77
ALogP
10
HBA
5
HBD
179.6
PSA (Ų)
0.16
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.01
EC50 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL1075269 | Ki | 8.01 | 8.01 | 9.7 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.96 | 7.96 | 11.1 | 1 |
| Adenosine receptor A3 CHEMBL1075269 | EC50 | 7.89 | 7.89 | 13.0 | 1 |
| Adenosine receptor A1 CHEMBL3688 | Ki | 7.46 | 7.46 | 35.1 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.42 | 6.42 | 383.0 | 1 |
| Adenosine receptor A1 CHEMBL3688 | EC50 | 6.3 | 6.3 | 495.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 9.68 | nM | 8.01 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide fr... | 23789857 |
| Adenosine receptor A3 | Ki | = | 11.1 | nM | 7.96 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide fr... | 23789857 |
| Adenosine receptor A3 | EC50 | = | 13.0 | nM | 7.89 | Agonist activity at mouse adenosine A3 receptor expressed in HEK293 cell membran... | 23789857 |
| Adenosine receptor A1 | Ki | = | 35.1 | nM | 7.46 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide fr... | 23789857 |
| Adenosine receptor A1 | Ki | = | 383.0 | nM | 6.42 | Displacement of [3H]N6-R-phenylisopropyladenosine from human adenosine A1 recept... | 23789857 |
| Adenosine receptor A1 | EC50 | = | 495.0 | nM | 6.3 | Partial agonist activity at mouse adenosine A1 receptor expressed in HEK293 cell... | 23789857 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23789857 | 10.1021/jm4007966 | Adenosine receptor A3 | 6 |
| 23789857 | 10.1021/jm4007966 | Adenosine receptor A1 | 5 |
| 23789857 | 10.1021/jm4007966 | Mus musculus | 3 |
| 23789857 | 10.1021/jm4007966 | Adenosine receptor A2a | 2 |
Data from ChEMBL 36 via Core Engine