Compound Detail
CHEMBL257487
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Basic Information
| ChEMBL ID | CHEMBL257487 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GACMOWSTZKJISX-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
317.4
MW (Da)
3.52
ALogP
5
HBA
1
HBD
64.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.12
IC50 1 meas. best 4.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.12 | 8.12 | 7.5 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.61 | 5.61 | 2445.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.09 | 4.09 | 81800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 7.5 | nM | 8.12 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... | 18269230 |
| Adenosine receptor A1 | Ki | = | 2445.0 | nM | 5.61 | Displacement of [3H]DPDPX from human adenosine A1 receptor expressed in CHO cell... | 18269230 |
| HT-29 | IC50 | = | 81800.0 | nM | 4.09 | Inhibition of Wnt signaling in human HT29 cells assessed as inhibition of beta-c... | 24950489 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24950489 | 10.1016/j.ejmech.2014.05.071 | HT-29 | 2 |
| 18269230 | 10.1021/jm701159t | Adenosine receptor A2a | 1 |
| 18269230 | 10.1021/jm701159t | Adenosine receptor A3 | 1 |
| 18269230 | 10.1021/jm701159t | Adenosine receptor A1 | 1 |
| 24950489 | 10.1016/j.ejmech.2014.05.071 | LoVo | 1 |
| 24950489 | 10.1016/j.ejmech.2014.05.071 | HepG2 | 1 |
| 24950489 | 10.1016/j.ejmech.2014.05.071 | A549 | 1 |
Data from ChEMBL 36 via Core Engine