Compound Detail
CHEMBL3612939
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(NC)cc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL3612939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVEWTVCBLKZYMV-NEWQXWLQSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
457.9
MW (Da)
1.62
ALogP
8
HBA
4
HBD
112.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 7.51 | 7.51 | 31.0 | 1 |
| Adenosine receptor A3 CHEMBL3611963 | Ki | 7.12 | 7.12 | 75.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 3.0 | nM | 8.52 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide fr... | 26191370 |
| Adenosine receptor A3 | Ki | = | 31.0 | nM | 7.51 | Binding affinity to mouse adenosine A3 receptor expressed in HEK293 cell membran... | 26191370 |
| Adenosine receptor A3 | Ki | = | 75.0 | nM | 7.12 | Binding affinity to canine adenosine A3 receptor expressed in HEK293 cell membra... | 26191370 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26191370 | 10.1021/acsmedchemlett.5b00150 | Mus musculus | 4 |
| 26191370 | 10.1021/acsmedchemlett.5b00150 | Adenosine receptor A3 | 3 |
| 26191370 | 10.1021/acsmedchemlett.5b00150 | Adenosine receptor A2a | 1 |
| 26191370 | 10.1021/acsmedchemlett.5b00150 | Adenosine receptor A1 | 1 |
| 33062176 | 10.1021/acsmedchemlett.9b00637 | Beta-3 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine