Compound Detail
CHEMBL4519265
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O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCCc3cccc(F)c3)nc(C#Cc3ccc(Cl)s3)nc21
Basic Information
| ChEMBL ID | CHEMBL4519265 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKJHTQYCVXDPKU-ZVGWPWKESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
510.0
MW (Da)
3.65
ALogP
8
HBA
3
HBD
96.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.38 | 7.38 | 42.2 | 1 |
| Translocator protein CHEMBL5742 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 6.31 | 6.31 | 488.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 42.2 | nM | 7.38 | Displacement of [125I]I-AB-MECA from recombinant human A3AR expressed in HEK293 ... | 32271569 |
| Translocator protein | Ki | = | 200.0 | nM | 6.7 | Inhibition of TSPO (unknown origin) | 32271569 |
| Adenosine receptor A3 | Ki | = | 488.0 | nM | 6.31 | Displacement of [125I]I-AB-MECA from recombinant mouse A3AR expressed in HEK293 ... | 32271569 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32271569 | 10.1021/acs.jmedchem.0c00235 | Adenosine receptor A3 | 2 |
| 32271569 | 10.1021/acs.jmedchem.0c00235 | Adenosine receptor A1 | 1 |
| 32271569 | 10.1021/acs.jmedchem.0c00235 | Adenosine receptor A2a | 1 |
| 32271569 | 10.1021/acs.jmedchem.0c00235 | Translocator protein | 1 |
Data from ChEMBL 36 via Core Engine