Compound Detail
CHEMBL2113434
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Basic Information
| ChEMBL ID | CHEMBL2113434 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCAHXBLMILKKQK-QMWPFBOUSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
310.3
MW (Da)
-2.29
ALogP
10
HBA
4
HBD
157.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.24
EC50 1 meas. best 4.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 2-oxoglutarate receptor 1 CHEMBL2325 | Ki | 7.24 | 7.24 | 58.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.07 | 7.07 | 85.3 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.21 | 6.21 | 623.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.79 | 5.75 | 1620.0 | 2 |
| Adenosine receptor A2b CHEMBL255 | EC50 | 4.35 | 4.35 | 45000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 2-oxoglutarate receptor 1 | Ki | = | 58.0 | nM | 7.24 | Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM ... | 11170630 |
| Adenosine receptor A3 | Ki | = | 85.3 | nM | 7.07 | Ability to displace radioligand [125I]AB-MECA from membrane of HEK 293 cells sta... | 10212124 |
| Adenosine receptor A2a | Ki | = | 623.0 | nM | 6.21 | Ability to displace radioligand [3H]- CGS 21680 from adenosine A2A receptor on r... | 10212124 |
| Adenosine receptor A1 | Ki | = | 1620.0 | nM | 5.79 | Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat co... | 10212124 |
| Adenosine receptor A1 | Ki | = | 1960.0 | nM | 5.71 | Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat co... | 10212124 |
| Adenosine receptor A2b | EC50 | = | 45000.0 | nM | 4.35 | Effective concentration for cAMP production in CHO-KI cells stably transfected w... | 10212124 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7365748 | 10.1021/jm00177a021 | Canis familiaris | 12 |
| 7365748 | 10.1021/jm00177a021 | Mus musculus | 2 |
| 10212124 | 10.1021/jm9804984 | Adenosine receptor A1 | 2 |
| 11170630 | 10.1021/jm000150k | 2-oxoglutarate receptor 1 | 1 |
| 10212124 | 10.1021/jm9804984 | Unchecked | 1 |
| 10212124 | 10.1021/jm9804984 | Adenosine receptor A2a | 1 |
| 10212124 | 10.1021/jm9804984 | Adenosine receptor A3 | 1 |
| 10212124 | 10.1021/jm9804984 | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine