Compound Detail
CHEMBL2382440
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Basic Information
| ChEMBL ID | CHEMBL2382440 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFVRYMSPQLJZMY-GQCTYLIASA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
356.8
MW (Da)
4.35
ALogP
4
HBA
1
HBD
59.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.94
IC50 1 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.94 | 7.94 | 11.4 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.25 | 6.25 | 562.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2993 | IC50 | 6.08 | 6.08 | 840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 11.4 | nM | 7.94 | Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra... | 23631427 |
| Adenosine receptor A1 | Ki | = | 562.0 | nM | 6.25 | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... | 23631427 |
| Amine oxidase [flavin-containing] B | IC50 | = | 840.0 | nM | 6.08 | Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions ... | 23631427 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23631427 | 10.1021/jm400336x | Unchecked | 2 |
| 23631427 | 10.1021/jm400336x | Amine oxidase [flavin-containing] B | 2 |
| 23631427 | 10.1021/jm400336x | Adenosine receptor A2a | 2 |
| 23631427 | 10.1021/jm400336x | Adenosine receptor A1 | 2 |
| 23631427 | 10.1021/jm400336x | Adenosine receptor A3 | 1 |
| 23631427 | 10.1021/jm400336x | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine