Compound Detail
CHEMBL328033
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O=C(OCCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O)c1ccc(S(=O)(=O)F)cc1
Basic Information
| ChEMBL ID | CHEMBL328033 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYIXTUFBFWFAFP-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
708.7
MW (Da)
3.35
ALogP
13
HBA
1
HBD
193.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.46
Kd 1 meas. best 9.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Kd | 9.09 | 9.09 | 0.8 | 1 |
| Adenosine receptor A1 CHEMBL226 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Kd | = | 0.82 | nM | 9.09 | Specific binding of [3H]CPX to the A1-adenosine receptor | 8064798 |
| Adenosine receptor A1 | IC50 | = | 3500.0 | nM | 5.46 | 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 | 3 |
Data from ChEMBL 36 via Core Engine