Compound Detail
CHEMBL338352
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Basic Information
| ChEMBL ID | CHEMBL338352 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILDPUOKUEKVHIL-QYYRPYCUSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
266.3
MW (Da)
-2.01
ALogP
9
HBA
4
HBD
145.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.12
IC50 2 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.12 | 6.74 | 75.0 | 2 |
| Adenosine receptor A3 CHEMBL3360 | Ki | 7.08 | 7.08 | 84.0 | 1 |
| Autoinducer 1 sensor kinase/phosphatase LuxN CHEMBL1795163 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Semliki Forest virus CHEMBL613724 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 75.0 | nM | 7.12 | Binding affinity at Mutant (H272E) human adenosine A3 receptor expressed in COS-... | 11708915 |
| Adenosine receptor A3 | Ki | = | 84.0 | nM | 7.08 | Binding affinity at rat adenosine A3 receptor in RBL-2H3 cells | 11708915 |
| Adenosine receptor A3 | Ki | = | 442.0 | nM | 6.36 | Binding affinity at wild-type Adenosine A3 receptor expressed in COS-7 cells | 11708915 |
| Autoinducer 1 sensor kinase/phosphatase LuxN | IC50 | = | 2900.0 | nM | 5.54 | Antagonist activity against Vibrio harveyi BB120 LuxN assessed as inhibition of ... | 32871343 |
| Semliki Forest virus | IC50 | = | 18000.0 | nM | 4.75 | Antiviral activity against SFV infected in BHK cells after 14 hrs by luciferase ... | 19839605 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11708915 | 10.1021/jm010232o | Adenosine receptor A3 | 3 |
| 19839605 | 10.1021/np9003245 | Semliki Forest virus | 2 |
| 11708915 | 10.1021/jm010232o | Adenosine receptor A1 | 1 |
| 11708915 | 10.1021/jm010232o | Adenosine receptor A2a | 1 |
| 32871343 | 10.1016/j.ejmech.2020.112741 | Autoinducer 1 sensor kinase/phosphatase LuxN | 1 |
Data from ChEMBL 36 via Core Engine