Compound Detail
CHEMBL427887
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CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)c3)[nH]c2c1=O
Basic Information
| ChEMBL ID | CHEMBL427887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZGZJGCFZAFFTF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
486.4
MW (Da)
2.80
ALogP
9
HBA
2
HBD
140.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 15.0 | nM | 7.82 | Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell m... | 18226896 |
| Adenosine receptor A1 | Ki | = | 1400.0 | nM | 5.85 | Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes | 18226896 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18226896 | 10.1016/j.bmcl.2008.01.008 | Unchecked | 3 |
| 18226896 | 10.1016/j.bmcl.2008.01.008 | Adenosine receptor A2b | 1 |
| 18226896 | 10.1016/j.bmcl.2008.01.008 | Adenosine receptor A1 | 1 |
| 18226896 | 10.1016/j.bmcl.2008.01.008 | Adenosine receptor A2a | 1 |
| 18226896 | 10.1016/j.bmcl.2008.01.008 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine