Compound Detail
CHEMBL1760583
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Basic Information
| ChEMBL ID | CHEMBL1760583 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWIIEGCJOFYIEZ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
5
PK Parameters
10
Publications
0
Known Names
Molecular Properties
321.3
MW (Da)
1.24
ALogP
7
HBA
2
HBD
107.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.55
EC50 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 7 CHEMBL5936 | EC50 | 6.2 | 6.2 | 633.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 8.5 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 1.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 31.0 | mL.min-1.g-1 | Rattus norvegicus |
| t1/2 | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 7 | EC50 | = | 633.0 | nM | 6.2 | Agonist activity at Toll-like receptor 7 | 21419626 |
| Adenosine receptor A1 | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of Adenosine receptor A1 | 21419626 |
| Unchecked | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of Adenosine receptor A2 | 21419626 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21419626 | 10.1016/j.bmcl.2011.02.092 | No relevant target | 2 |
| 21419626 | 10.1016/j.bmcl.2011.02.092 | Liver microsomes | 2 |
| 22429467 | 10.1016/j.bmcl.2012.02.069 | Liver microsomes | 2 |
| 22429467 | 10.1016/j.bmcl.2012.02.069 | ADMET | 2 |
| 21419626 | 10.1016/j.bmcl.2011.02.092 | Toll-like receptor 7 | 1 |
| 21419626 | 10.1016/j.bmcl.2011.02.092 | ADMET | 1 |
| 21419626 | 10.1016/j.bmcl.2011.02.092 | Adenosine receptor A1 | 1 |
| 21419626 | 10.1016/j.bmcl.2011.02.092 | Unchecked | 1 |
| 22429467 | 10.1016/j.bmcl.2012.02.069 | No relevant target | 1 |
| 22429467 | 10.1016/j.bmcl.2012.02.069 | Toll-like receptor 7 | 1 |
Data from ChEMBL 36 via Core Engine