Compound Detail
CHEMBL506179
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CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(Cc5ccccc5)CC4)cc3)c(O)c2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL506179 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REAPVGFCEFRXCU-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
559.7
MW (Da)
3.41
ALogP
8
HBA
2
HBD
112.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 8.59 | 8.59 | 2.6 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 7.04 | 7.04 | 92.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.65 | 6.65 | 224.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.05 | 6.05 | 891.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 2.6 | nM | 8.59 | Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in ... | 18938084 |
| Adenosine receptor A2a | Ki | = | 92.0 | nM | 7.04 | Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed ... | 18938084 |
| Adenosine receptor A1 | Ki | = | 224.0 | nM | 6.65 | Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in C... | 18938084 |
| Adenosine receptor A3 | Ki | = | 891.0 | nM | 6.05 | Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in hu... | 18938084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18938084 | 10.1016/j.bmc.2008.09.067 | Unchecked | 3 |
| 18938084 | 10.1016/j.bmc.2008.09.067 | No relevant target | 2 |
| 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 | Adenosine receptor A1 | 1 |
| 18938084 | 10.1016/j.bmc.2008.09.067 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine