Compound Detail
CHEMBL409514
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(Cc5ccccc5)CC4)cc3)cc2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL409514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOZZQPGHJOJDJZ-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
543.7
MW (Da)
3.70
ALogP
7
HBA
1
HBD
92.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 8.21 | 8.21 | 6.2 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.37 | 7.37 | 43.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.59 | 6.59 | 257.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 6.166 | nM | 8.21 | Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ... | 18226909 |
| Adenosine receptor A2b | Ki | = | 6.2 | nM | 8.21 | Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in ... | 18938084 |
| Adenosine receptor A1 | Ki | = | 43.0 | nM | 7.37 | Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in C... | 18938084 |
| Adenosine receptor A2a | Ki | = | 257.04 | nM | 6.59 | Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO... | 18226909 |
| Adenosine receptor A2a | Ki | = | 257.0 | nM | 6.59 | Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed ... | 18938084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18938084 | 10.1016/j.bmc.2008.09.067 | No relevant target | 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 A2b | 1 |
| 18226909 | 10.1016/j.bmc.2008.01.002 | Adenosine receptor A2a | 1 |
| 18226909 | 10.1016/j.bmc.2008.01.002 | Unchecked | 1 |
| 18938084 | 10.1016/j.bmc.2008.09.067 | Adenosine receptor A2b | 1 |
| 18938084 | 10.1016/j.bmc.2008.09.067 | Adenosine receptor A2a | 1 |
| 18938084 | 10.1016/j.bmc.2008.09.067 | Unchecked | 1 |
| 18938084 | 10.1016/j.bmc.2008.09.067 | Adenosine receptor A1 | 1 |
| 18938084 | 10.1016/j.bmc.2008.09.067 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine