Compound Detail
CHEMBL157800
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Basic Information
| ChEMBL ID | CHEMBL157800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWHGEROSVPDGMN-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
2.68
ALogP
8
HBA
2
HBD
98.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| AMP deaminase 3 CHEMBL2912 | Ki | 5.64 | 5.64 | 2300.0 | 1 |
| Adenosine deaminase CHEMBL2966 | Ki | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| AMP deaminase 3 | Ki | = | 2300.0 | nM | 5.64 | Inhibition of recombinant human E-type adenylate deaminase | 11170651 |
| Adenosine deaminase | Ki | = | 3700.0 | nM | 5.43 | Inhibition of Calf intestinal adenosine deaminase (ADA). | 11170651 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11170651 | 10.1021/jm000355t | AMP deaminase 3 | 1 |
| 11170651 | 10.1021/jm000355t | Adenosine deaminase | 1 |
Data from ChEMBL 36 via Core Engine