Compound Detail
CHEMBL2064661
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc5ccc6cccc7ccc4c5c67)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL2064661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNRPOGNOYODSAV-DIRPZVPLSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
1
Known Names
Molecular Properties
653.1
MW (Da)
5.42
ALogP
8
HBA
4
HBD
125.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.9
Ki 3 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | EC50 | 7.9 | 6.9333 | 12.6 | 3 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 7.32 | 7.32 | 47.6 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.17 | 7.17 | 68.3 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.51 | 5.51 | 3110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | EC50 | = | 12.59 | nM | 7.9 | Agonist activity at adenosine A3 receptor (unknown origin) expressed in serum st... | 29939744 |
| Adenosine receptor A3 | Ki | = | 47.6 | nM | 7.32 | Displacement of [3H]CGS21680 from mouse adenosine A3 receptor expressed in HEK29... | 22559880 |
| Adenosine receptor A3 | Ki | = | 68.3 | nM | 7.17 | Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expre... | 22559880 |
| Adenosine receptor A3 | EC50 | = | 199.53 | nM | 6.7 | Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells ass... | 29939744 |
| Adenosine receptor A3 | EC50 | = | 630.96 | nM | 6.2 | Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells ass... | 29939744 |
| Adenosine receptor A2a | Ki | = | 3110.0 | nM | 5.51 | Displacement of [3H]CGS21680 from human recombinant adenosine A2A 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 |
| 22559880 | 10.1021/jm300396n | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine