Compound Detail
CHEMBL107499
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CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCCC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
Basic Information
| ChEMBL ID | CHEMBL107499 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDDRQMHCGUXFQL-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
3.67
ALogP
8
HBA
1
HBD
123.9
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 9.34
IC50 1 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Kd | 9.34 | 9.31 | 0.5 | 2 |
| Adenosine receptor A1 CHEMBL226 | IC50 | 8.06 | 8.06 | 8.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Kd | = | 0.46 | nM | 9.34 | Equilibrium dissociation constant for [3H]DPCPX binding to Adenosine A1 receptor... | 12372528 |
| Adenosine receptor A1 | Kd | = | 0.53 | nM | 9.28 | Equilibrium dissociation constant for [3H]DPCPX binding to Adenosine A1 receptor... | 12372528 |
| Adenosine receptor A1 | IC50 | = | 8.7 | nM | 8.06 | Inhibitory concentration against [3H]DPCPX binding to Adenosine A1 receptor from... | 12372528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12372528 | 10.1016/s0960-894x(02)00639-x | Adenosine receptor A1 | 5 |
Data from ChEMBL 36 via Core Engine