Compound Detail
CHEMBL327830
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Basic Information
| ChEMBL ID | CHEMBL327830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URGFTPMACWKJKU-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
309.4
MW (Da)
2.30
ALogP
4
HBA
2
HBD
81.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.17
IC50 1 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine deaminase CHEMBL1910 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
| Adenosine deaminase CHEMBL1910 | Ki | 6.17 | 6.17 | 680.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine deaminase | IC50 | = | 570.0 | nM | 6.24 | Inhibitory concentration against adenosine deaminase | 16033254 |
| Adenosine deaminase | Ki | = | 680.0 | nM | 6.17 | Binding affinity towards adenosine deaminase | 15214773 |
| Adenosine deaminase | Ki | = | 680.0 | nM | 6.17 | In vitro binding affinity towards human adenosine deaminase (ADA) | 15139750 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15214773 | 10.1021/jm040031v | Adenosine deaminase | 1 |
| 15139750 | 10.1021/jm0499559 | Adenosine deaminase | 1 |
| 16033254 | 10.1021/jm050413g | Adenosine deaminase | 1 |
Data from ChEMBL 36 via Core Engine