Compound Detail
CHEMBL328139
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Basic Information
| ChEMBL ID | CHEMBL328139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCJYSIGJDKNVRU-TVQRCGJNSA-N |
1
Targets
2
Activities
2
Assay Types
16
PK Parameters
9
Publications
0
Known Names
Molecular Properties
342.2
MW (Da)
2.84
ALogP
4
HBA
2
HBD
81.1
PSA (Ų)
0.85
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.82
Ki 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine deaminase CHEMBL1910 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Adenosine deaminase CHEMBL1910 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2110.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2110.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 111.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 21.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 4.5 | mL.min-1.kg-1 | Homo sapiens |
| CL | 111.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 21.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 4.5 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 4762.88 | nM | Rattus norvegicus |
| Cmax | 4762.88 | nM | Rattus norvegicus |
| F | 44.0 | % | Rattus norvegicus |
| F | 43.0 | % | Canis lupus familiaris |
| F | 44.0 | % | Rattus norvegicus |
| F | 43.0 | % | Canis lupus familiaris |
| T1/2 | 1.66 | hr | Rattus norvegicus |
| T1/2 | 1.66 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine deaminase | Ki | = | 13.0 | nM | 7.89 | In vitro binding affinity towards human adenosine deaminase (ADA) | 15139750 |
| Adenosine deaminase | IC50 | = | 15.0 | nM | 7.82 | 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 |
| 16033254 | 10.1021/jm050413g | Mus musculus | 3 |
| 15139750 | 10.1021/jm0499559 | Adenosine deaminase | 2 |
| 15139750 | 10.1021/jm0499559 | Canis familiaris | 2 |
| 15139750 | 10.1021/jm0499559 | No relevant target | 1 |
| 15139750 | 10.1021/jm0499559 | ADMET | 1 |
| 16033254 | 10.1021/jm050413g | Adenosine deaminase | 1 |
| 16033254 | 10.1021/jm050413g | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine