Compound Detail
CHEMBL605042
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Basic Information
| ChEMBL ID | CHEMBL605042 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCYHIILDKSQWGE-IKYDMHQPSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
357.4
MW (Da)
0.49
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.31
Ki 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Adenosine receptor A1 CHEMBL318 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
| Adenosine receptor A1 CHEMBL2114 | IC50 | 8.07 | 8.07 | 8.5 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | IC50 | 6.04 | 6.04 | 920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 2.5 | nM | 8.6 | Inhibition of binding of 1 nM N6-[3H]cyclohexyladenosine to adenosine A1 recepto... | 2993623 |
| Adenosine receptor A1 | IC50 | = | 4.898 | nM | 8.31 | Evaluated for binding affinity against Adenosine A1 receptor | 1542091 |
| Adenosine receptor A1 | IC50 | = | 8.5 | nM | 8.07 | Displacement of [125I]ABA from adenosine A1 receptor of chick cerebellar membran... | 3572985 |
| Adenosine A2 receptor | IC50 | = | 920.0 | nM | 6.04 | Displacement of [3H]-NECA from adenosine A2 receptor of rat striatal membrane | 3572985 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3012086 | 10.1021/jm00156a016 | Adenosine A2 receptor | 2 |
| 3572985 | 10.1021/jm00388a039 | Adenosine receptor A1 | 1 |
| 3572985 | 10.1021/jm00388a039 | Adenosine A2 receptor | 1 |
| 3572985 | 10.1021/jm00388a039 | Unchecked | 1 |
| 1542091 | 10.1021/jm00082a003 | Adenosine receptor A1 | 1 |
| 2993623 | 10.1021/jm00147a039 | Adenosine receptor A1 | 1 |
| 3012086 | 10.1021/jm00156a016 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine