Compound Detail
CHEMBL89920
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CCCn1c(=O)c2nc(CCCNC(=O)c3ccc(S(=O)(=O)F)cc3)[nH]c2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL89920 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTTROYHIODZBSX-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
1.73
ALogP
8
HBA
2
HBD
135.9
PSA (Ų)
0.34
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.1
Kd 2 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Kd | 8.74 | 8.74 | 1.8 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Kd | 7.37 | 7.37 | 43.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Kd | = | 1.8 | nM | 8.74 | Specific binding of [3H]CPX to the A1-adenosine receptor | 8064798 |
| Adenosine A2 receptor | Kd | = | 43.0 | nM | 7.37 | Binding of [3H]NECA to A2 adenosine receptor (post-Xanthine) | 8064798 |
| Adenosine receptor A1 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 M... | 8064798 |
| Adenosine A2 receptor | IC50 | = | 26000.0 | nM | 4.58 | Inhibition of [3H]NECA binding to A2 adenosine receptor of PC12 cell membranes | 8064798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8064798 | 10.1021/jm00043a010 | Adenosine receptor A1 | 3 |
| 8064798 | 10.1021/jm00043a010 | Adenosine A2 receptor | 3 |
Data from ChEMBL 36 via Core Engine