Compound Detail
CHEMBL201145
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CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)cc2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL201145 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQGGIJIQRRXFOZ-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
539.4
MW (Da)
4.76
ALogP
6
HBA
2
HBD
98.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 8.66 | 8.66 | 2.2 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 7.51 | 7.51 | 30.9 | 2 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.7 | 6.7 | 199.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 2.188 | nM | 8.66 | Binding affinity to recombinant human adenosine A2B receptor | 16392813 |
| Adenosine receptor A2b | Ki | = | 2.2 | nM | 8.66 | Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in ... | 18938084 |
| Adenosine receptor A1 | Ki | = | 21.0 | nM | 7.68 | Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in C... | 18938084 |
| Adenosine receptor A2a | Ki | = | 30.9 | nM | 7.51 | Binding affinity to recombinant human adenosine A2A receptor | 16392813 |
| Adenosine receptor A2a | Ki | = | 31.0 | nM | 7.51 | Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed ... | 18938084 |
| Adenosine receptor A3 | Ki | = | 199.0 | nM | 6.7 | Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in hu... | 18938084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16392813 | 10.1021/jm0506221 | Adenosine receptor A2b | 3 |
| 16392813 | 10.1021/jm0506221 | Adenosine receptor A2a | 2 |
| 16392813 | 10.1021/jm0506221 | Adenosine A2 receptor | 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