Compound Detail
CHEMBL2064660
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#Cc4ccc(-c5ccccc5)cc4)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL2064660 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMUDTSDEEPCGFL-HDFRBTCWSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
1
Known Names
Molecular Properties
605.1
MW (Da)
4.19
ALogP
8
HBA
4
HBD
125.2
PSA (Ų)
0.21
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.6
Ki 2 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | EC50 | 9.6 | 8.4333 | 0.3 | 3 |
| Adenosine receptor A3 CHEMBL256 | Ki | 8.51 | 8.51 | 3.1 | 1 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 7.97 | 7.97 | 10.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | EC50 | = | 0.2512 | nM | 9.6 | Agonist activity at adenosine A3 receptor (unknown origin) expressed in serum st... | 29939744 |
| Adenosine receptor A3 | Ki | = | 3.06 | nM | 8.51 | Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expre... | 22559880 |
| Adenosine receptor A3 | EC50 | = | 7.943 | nM | 8.1 | Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells ass... | 29939744 |
| Adenosine receptor A3 | Ki | = | 10.8 | nM | 7.97 | Displacement of [3H]CGS21680 from mouse adenosine A3 receptor expressed in HEK29... | 22559880 |
| Adenosine receptor A3 | EC50 | = | 25.12 | nM | 7.6 | Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells ass... | 29939744 |
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 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine