Compound Detail
CHEMBL144360
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CCCn1c(=O)c2nc(C3CCCCC3)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
Basic Information
| ChEMBL ID | CHEMBL144360 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAJVJPLKXGLLDA-UHFFFAOYSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
2.82
ALogP
8
HBA
2
HBD
135.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 5 meas. best 9.57
IC50 2 meas. best 9.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Kd | 9.57 | 9.505 | 0.3 | 4 |
| Adenosine receptor A2a CHEMBL302 | Kd | 9.57 | 9.57 | 0.3 | 1 |
| Adenosine receptor A2a CHEMBL302 | IC50 | 9.38 | 9.38 | 0.4 | 1 |
| Adenosine receptor A1 CHEMBL226 | IC50 | 7.6 | 7.6 | 24.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Kd | = | 0.27 | nM | 9.57 | Dissociation constant of [3H]-DPCPX binding to adenosine A1 receptor (AR) at 0.1... | 11150167 |
| Adenosine receptor A2a | Kd | = | 0.27 | nM | 9.57 | Dissociation constant of [3H]ZM-241385 binding to adenosine A2A receptor(AR) | 11150167 |
| Adenosine receptor A1 | Kd | = | 0.28 | nM | 9.55 | Dissociation constant of [3H]DPCPX binding to adenosine A1 receptor (AR) at 0.05... | 11150167 |
| Adenosine receptor A1 | Kd | = | 0.34 | nM | 9.47 | Dissociation constant of [3H]DPCPX binding to adenosine A1 receptor (AR) at 100 ... | 11150167 |
| Adenosine receptor A1 | Kd | = | 0.37 | nM | 9.43 | Dissociation constant of [3H]DPCPX binding to adenosine A1 receptor (AR) at 5 nM | 11150167 |
| Adenosine receptor A2a | IC50 | = | 0.42 | nM | 9.38 | Inhibition of [3H]ZM-241385 binding to adenosine A2A receptor(AR). | 11150167 |
| Adenosine receptor A1 | IC50 | = | 24.9 | nM | 7.6 | Inhibition of [3H]-DPCPX binding to adenosine A1 receptor (AR). | 11150167 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11150167 | 10.1021/jm000181f | Adenosine receptor A1 | 9 |
| 11150167 | 10.1021/jm000181f | Adenosine receptor A2a | 3 |
Data from ChEMBL 36 via Core Engine