Compound Detail
CHEMBL90702
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CCCn1c(=O)n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c(=O)c2[nH]c(C3CCCC3)nc21
Basic Information
| ChEMBL ID | CHEMBL90702 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMBCEKSLDYYQEL-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
2.86
ALogP
9
HBA
1
HBD
133.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | IC50 | 7.06 | 7.06 | 87.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | IC50 | = | 87.0 | nM | 7.06 | Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 M... | 8064798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8064798 | 10.1021/jm00043a010 | Adenosine receptor A1 | 2 |
| 8064798 | 10.1021/jm00043a010 | Adenosine A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine