Compound Detail
CHEMBL403584
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
CCCN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL403584 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLCIFIUHOLBBDX-KSVNGYGVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
602.9
MW (Da)
2.90
ALogP
9
HBA
3
HBD
116.4
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.14 | 6.14 | 727.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 727.0 | nM | 6.14 | Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cel... | 18255292 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18255292 | 10.1016/j.bmcl.2008.01.070 | Adenosine receptor A1 | 2 |
| 18255292 | 10.1016/j.bmcl.2008.01.070 | Adenosine receptor A2a | 2 |
| 18255292 | 10.1016/j.bmcl.2008.01.070 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine