Compound Detail
CHEMBL93560
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Basic Information
| ChEMBL ID | CHEMBL93560 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OODDZQQDDOVCFD-SCLBCKFNSA-N |
2
Targets
3
Activities
2
Assay Types
16
PK Parameters
8
Publications
0
Known Names
Molecular Properties
323.4
MW (Da)
2.69
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 8.44
IC50 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine deaminase CHEMBL3206 | Ki | 8.44 | 8.44 | 3.6 | 1 |
| Adenosine deaminase CHEMBL1910 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Adenosine deaminase CHEMBL1910 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1370.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1370.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 307.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 30.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 45.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 307.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 30.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 45.0 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 3865.18 | nM | Rattus norvegicus |
| Cmax | 3865.18 | nM | Rattus norvegicus |
| F | 30.0 | % | Rattus norvegicus |
| F | 38.0 | % | Canis lupus familiaris |
| F | 30.0 | % | Rattus norvegicus |
| F | 38.0 | % | Canis lupus familiaris |
| T1/2 | 0.66 | hr | Rattus norvegicus |
| T1/2 | 0.66 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine deaminase | Ki | = | 3.6 | nM | 8.44 | Binding affinity to recombinant mouse ADA assessed as inhibition constant | 34624823 |
| Adenosine deaminase | Ki | = | 11.0 | nM | 7.96 | In vitro binding affinity towards human adenosine deaminase (ADA) | 15139750 |
| Adenosine deaminase | IC50 | = | 16.0 | nM | 7.8 | Inhibitory concentration against adenosine deaminase | 16033254 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16033254 | 10.1021/jm050413g | ADMET | 8 |
| 15139750 | 10.1021/jm0499559 | Rattus norvegicus | 5 |
| 15139750 | 10.1021/jm0499559 | Canis familiaris | 2 |
| 15139750 | 10.1021/jm0499559 | Adenosine deaminase | 1 |
| 15139750 | 10.1021/jm0499559 | No relevant target | 1 |
| 15139750 | 10.1021/jm0499559 | ADMET | 1 |
| 16033254 | 10.1021/jm050413g | Adenosine deaminase | 1 |
| 34624823 | 10.1016/j.ejmech.2021.113877 | Adenosine deaminase | 1 |
Data from ChEMBL 36 via Core Engine