Compound Detail
CHEMBL2113438
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Basic Information
| ChEMBL ID | CHEMBL2113438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKBPIGWNJYTKKJ-LSCFUAHRSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
0.61
ALogP
10
HBA
5
HBD
137.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 CHEMBL1997 | Ki | 7.01 | 7.01 | 97.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.46 | 6.22 | 350.0 | 2 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 5.12 | 5.12 | 7670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 | Ki | = | 97.0 | nM | 7.01 | Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (... | 15634027 |
| Adenosine receptor A1 | Ki | = | 350.0 | nM | 6.46 | Displacement of [3H]DPCPX (without GTP) from Adenosine A1 receptor of rat cortic... | 8691477 |
| Adenosine receptor A1 | Ki | = | 1050.0 | nM | 5.98 | Displacement of [3H]DPCPX (with GTP) from Adenosine A1 receptor of rat cortical ... | 8691477 |
| Adenosine A2 receptor | Ki | = | 7670.0 | nM | 5.12 | Displacement of [3H]-CGS- 21680 from Adenosine A2 receptor of rat striatal membr... | 8691477 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8691477 | 10.1021/jm950267m | Rattus norvegicus | 4 |
| 8691477 | 10.1021/jm950267m | Adenosine receptor A1 | 3 |
| 8691477 | 10.1021/jm950267m | Adenosine A2 receptor | 1 |
| 15634027 | 10.1021/jm049303k | Equilibrative nucleoside transporter 1 | 1 |
Data from ChEMBL 36 via Core Engine