Compound Detail
CHEMBL260205
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O[C@@H]1[C@H](O)[C@@H](CS)O[C@H]1n1cnc2c(N[C@H]3C[C@H]4CC[C@H]3C4)ncnc21
Basic Information
| ChEMBL ID | CHEMBL260205 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDTJMSRAEDVCIK-CRMRRSEDSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
377.5
MW (Da)
0.98
ALogP
9
HBA
4
HBD
105.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.65
Ki 1 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | IC50 | 6.65 | 6.65 | 224.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.55 | 6.55 | 283.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | IC50 | = | 224.0 | nM | 6.65 | Agonist activity at adenosine A1 receptor assessed as inhibition of isoprotereno... | 18042389 |
| Adenosine receptor A1 | Ki | = | 283.0 | nM | 6.55 | Displacement of [3H]CPX from adenosine A1 receptor in DDT1MF-2 cells | 18042389 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18042389 | 10.1016/j.bmc.2007.11.010 | Adenosine receptor A1 | 4 |
Data from ChEMBL 36 via Core Engine