Compound Detail
CHEMBL412112
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CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)cc21
Basic Information
| ChEMBL ID | CHEMBL412112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJWUUDRQACIYIH-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
569.6
MW (Da)
3.85
ALogP
7
HBA
1
HBD
92.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 8.7 | 8.695 | 2.0 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.05 | 7.05 | 89.1 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.49 | 6.49 | 323.6 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.65 | 5.65 | 2238.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 2.0 | nM | 8.7 | Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ... | 18226909 |
| Adenosine receptor A2b | Ki | = | 2.042 | nM | 8.69 | Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ... | 18226909 |
| Adenosine receptor A1 | Ki | = | 89.13 | nM | 7.05 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 18226909 |
| Adenosine receptor A2a | Ki | = | 323.59 | nM | 6.49 | Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO... | 18226909 |
| Adenosine receptor A3 | Ki | = | 2238.72 | nM | 5.65 | Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells | 18226909 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18226909 | 10.1016/j.bmc.2008.01.002 | Unchecked | 3 |
| 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 |
Data from ChEMBL 36 via Core Engine