Compound Detail
CHEMBL435866
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Basic Information
| ChEMBL ID | CHEMBL435866 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTUOIHJJRAPDOB-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
325.4
MW (Da)
4.55
ALogP
3
HBA
1
HBD
54.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.37
Ki 1 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.62 | 6.62 | 240.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.37 | 6.37 | 424.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 240.0 | nM | 6.62 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK ... | 11262085 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 424.0 | nM | 6.37 | Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst... | 30390439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30390439 | 10.1016/j.ejmech.2018.10.026 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 3 |
| 30390439 | 10.1016/j.ejmech.2018.10.026 | MDCK-II | 2 |
| 11262085 | 10.1021/jm0003945 | Adenosine receptor A1 | 1 |
| 11262085 | 10.1021/jm0003945 | Adenosine receptor A2a | 1 |
| 11262085 | 10.1021/jm0003945 | Adenosine receptor A3 | 1 |
| 30390439 | 10.1016/j.ejmech.2018.10.026 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine