Compound Detail
CHEMBL456125
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CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)c(O)c2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL456125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDZLUCZVCCNUTR-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
555.4
MW (Da)
4.46
ALogP
7
HBA
3
HBD
118.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.0
Kd 2 meas. best 9.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL2592 | Kd | 9.33 | 9.33 | 0.5 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.1 | 7.1 | 79.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Kd | 6.65 | 6.65 | 223.9 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.89 | 5.89 | 1290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Kd | = | 0.4677 | nM | 9.33 | Antagonist activity at adenosine A2B receptor in Wistar-Kyoto rat distal colon a... | 18938084 |
| Adenosine receptor A2b | Ki | = | 1.0 | nM | 9.0 | Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in ... | 18938084 |
| Adenosine receptor A1 | Ki | = | 79.0 | nM | 7.1 | Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in C... | 18938084 |
| Adenosine receptor A2a | Ki | = | 100.0 | nM | 7.0 | Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed ... | 18938084 |
| Adenosine receptor A2a | Kd | = | 223.87 | nM | 6.65 | Antagonist activity at adenosine A2A receptor in Sprague-Dawley rat aorta assess... | 18938084 |
| Adenosine receptor A3 | Ki | = | 1290.0 | nM | 5.89 | 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 | Adenosine receptor A2b | 2 |
| 18938084 | 10.1016/j.bmc.2008.09.067 | Adenosine receptor A2a | 2 |
| 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