Compound Detail
CHEMBL207434
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CCCn1c(=O)c2nc(-c3cnn(Cc4ccc(C(F)(F)F)cc4)c3)[nH]c2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL207434 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKRQXRVFKQBLQK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
3.64
ALogP
7
HBA
1
HBD
90.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.39 | 7.39 | 41.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 20.0 | nM | 7.7 | Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK ... | 16759111 |
| Adenosine receptor A1 | Ki | = | 41.0 | nM | 7.39 | Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells | 16759111 |
| Adenosine receptor A2a | Ki | = | 150.0 | nM | 6.82 | Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK... | 16759111 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16759111 | 10.1021/jm051268+ | Adenosine receptor A2b | 1 |
| 16759111 | 10.1021/jm051268+ | Adenosine receptor A1 | 1 |
| 16759111 | 10.1021/jm051268+ | Adenosine receptor A2a | 1 |
| 16759111 | 10.1021/jm051268+ | Adenosine receptors; A1 & A2b | 1 |
| 16759111 | 10.1021/jm051268+ | Adenosine A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine