Compound Detail
CHEMBL260051
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
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3)cc2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL260051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFSSHPZPGDYFIC-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
564.1
MW (Da)
4.36
ALogP
7
HBA
1
HBD
92.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 8.82 | 8.82 | 1.5 | 2 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.94 | 6.94 | 114.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 1.514 | nM | 8.82 | Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ... | 18226909 |
| Adenosine receptor A2b | Ki | = | 1.5 | nM | 8.82 | Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ... | 18226909 |
| Adenosine receptor A2a | Ki | = | 114.82 | nM | 6.94 | Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO... | 18226909 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18226909 | 10.1016/j.bmc.2008.01.002 | Adenosine receptor A2b | 2 |
| 18226909 | 10.1016/j.bmc.2008.01.002 | Adenosine receptor A1 | 1 |
| 18226909 | 10.1016/j.bmc.2008.01.002 | Adenosine receptor A3 | 1 |
| 18226909 | 10.1016/j.bmc.2008.01.002 | Adenosine receptor A2a | 1 |
| 18226909 | 10.1016/j.bmc.2008.01.002 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine