Compound Detail
CHEMBL4458042
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Basic Information
| ChEMBL ID | CHEMBL4458042 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSVMDIPCJYYNRW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
2.74
ALogP
7
HBA
1
HBD
84.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | IC50 | = | 39.0 | nM | 7.41 | Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 ... | 30576906 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30576906 | 10.1016/j.ejmech.2018.11.045 | Unchecked | 3 |
| 30576906 | 10.1016/j.ejmech.2018.11.045 | Adenosine receptor A2b | 1 |
| 30576906 | 10.1016/j.ejmech.2018.11.045 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine