Compound Detail
CHEMBL114975
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CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)OCN(CC(=O)O)C(=O)OCC4c5ccccc5-c5ccccc54)cc3)[nH]c2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL114975 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHOFFZQVECYNTF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
781.8
MW (Da)
3.89
ALogP
12
HBA
4
HBD
216.2
PSA (Ų)
0.08
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.72 | 7.72 | 19.1 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.48 | 6.48 | 330.0 | 1 |
| Adenosine receptor A3 CHEMBL3360 | Ki | 4.66 | 4.66 | 21700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 19.1 | nM | 7.72 | Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane | 7932565 |
| Adenosine receptor A2a | Ki | = | 330.0 | nM | 6.48 | Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal mem... | 7932565 |
| Adenosine receptor A3 | Ki | = | 21700.0 | nM | 4.66 | Displacement of [125I]AB-MECA from membranes of CHO cells stably transfected wit... | 7932565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7932565 | 10.1021/jm00046a022 | Adenosine receptor A1 | 1 |
| 7932565 | 10.1021/jm00046a022 | Adenosine receptor A2a | 1 |
| 7932565 | 10.1021/jm00046a022 | Adenosine receptor A3 | 1 |
| 7932565 | 10.1021/jm00046a022 | Adenosine receptors; A1 & A3 | 1 |
| 7932565 | 10.1021/jm00046a022 | Adenosine receptor A2a and A3 | 1 |
Data from ChEMBL 36 via Core Engine