Compound Detail
CHEMBL93647
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Basic Information
| ChEMBL ID | CHEMBL93647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKJGKHXCUDWFDC-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
369.5
MW (Da)
3.26
ALogP
6
HBA
4
HBD
118.0
PSA (Ų)
0.32
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.92
IC50 1 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine deaminase CHEMBL1910 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Adenosine deaminase CHEMBL1910 | Ki | 5.92 | 5.92 | 1200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine deaminase | IC50 | = | 700.0 | nM | 6.16 | Inhibitory concentration against adenosine deaminase | 16033254 |
| Adenosine deaminase | Ki | = | 1200.0 | nM | 5.92 | In vitro binding affinity towards human adenosine deaminase (ADA) | 15139750 |
| Adenosine deaminase | Ki | = | 1200.0 | nM | 5.92 | Inhibition of human adenosine deaminase (ADA) | 15239652 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15139750 | 10.1021/jm0499559 | Adenosine deaminase | 1 |
| 15239652 | 10.1021/jm0306374 | Adenosine deaminase | 1 |
| 16033254 | 10.1021/jm050413g | Adenosine deaminase | 1 |
Data from ChEMBL 36 via Core Engine