Compound Detail
CHEMBL2064653
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CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL2064653 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZUGDLQNHMJHQU-WANRRHMFSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
529.0
MW (Da)
2.52
ALogP
8
HBA
4
HBD
125.2
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.7
Ki 3 meas. best 8.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | EC50 | 9.7 | 9.3667 | 0.2 | 3 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 8.91 | 8.91 | 1.2 | 2 |
| Adenosine receptor A3 CHEMBL256 | Ki | 8.87 | 8.87 | 1.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | EC50 | = | 0.1995 | nM | 9.7 | Agonist activity at adenosine A3 receptor (unknown origin) expressed in serum st... | 29939744 |
| Adenosine receptor A3 | EC50 | = | 0.5012 | nM | 9.3 | Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells ass... | 29939744 |
| Adenosine receptor A3 | EC50 | = | 0.7943 | nM | 9.1 | Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells ass... | 29939744 |
| Adenosine receptor A3 | Ki | = | 1.23 | nM | 8.91 | Displacement of [3H]CGS21680 from mouse adenosine A3 receptor expressed in HEK29... | 22559880 |
| Adenosine receptor A3 | Ki | = | 1.23 | nM | 8.91 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide fr... | 23789857 |
| Adenosine receptor A3 | Ki | = | 1.34 | nM | 8.87 | Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expre... | 22559880 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29939744 | 10.1021/acs.jmedchem.8b00435 | Adenosine receptor A3 | 8 |
| 22559880 | 10.1021/jm300396n | Adenosine receptor A3 | 3 |
| 22559880 | 10.1021/jm300396n | Adenosine receptor A1 | 2 |
| 22559880 | 10.1021/jm300396n | Adenosine receptor A2a | 2 |
| 23789857 | 10.1021/jm4007966 | Adenosine receptor A3 | 2 |
| 22559880 | 10.1021/jm300396n | Adenosine receptors; A1 & A3 | 1 |
| 22559880 | 10.1021/jm300396n | Unchecked | 1 |
| 23789857 | 10.1021/jm4007966 | Adenosine receptor A2a | 1 |
| 23789857 | 10.1021/jm4007966 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine