Compound Detail
CHEMBL512276
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CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccc(F)cc4)cc3)cc2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL512276 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSUAESZFZHYVHU-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
478.5
MW (Da)
4.87
ALogP
6
HBA
2
HBD
98.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.15 | 7.15 | 71.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.93 | 6.93 | 118.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 0.4 | nM | 9.4 | Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed... | 19398343 |
| Adenosine receptor A2b | Ki | = | 2.0 | nM | 8.7 | Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expresse... | 19398343 |
| Adenosine receptor A3 | Ki | = | 71.0 | nM | 7.15 | Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed ... | 19398343 |
| Adenosine receptor A2a | Ki | = | 118.0 | nM | 6.93 | Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expre... | 19398343 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19398343 | 10.1016/j.bmc.2009.03.062 | Adenosine receptor A2b | 1 |
| 19398343 | 10.1016/j.bmc.2009.03.062 | Adenosine receptor A2a | 1 |
| 19398343 | 10.1016/j.bmc.2009.03.062 | Unchecked | 1 |
| 19398343 | 10.1016/j.bmc.2009.03.062 | Adenosine receptor A1 | 1 |
| 19398343 | 10.1016/j.bmc.2009.03.062 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine