Compound Detail
CHEMBL92404
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Basic Information
| ChEMBL ID | CHEMBL92404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYAJDVNLQJVRHD-SCLBCKFNSA-N |
1
Targets
1
Activities
1
Assay Types
8
PK Parameters
6
Publications
0
Known Names
Molecular Properties
339.4
MW (Da)
2.53
ALogP
5
HBA
2
HBD
90.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine deaminase CHEMBL1910 | Ki | 8.01 | 8.01 | 9.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1850.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 79.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 11.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 3.8 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 2858.07 | nM | Rattus norvegicus |
| F | 42.0 | % | Rattus norvegicus |
| F | 91.0 | % | Canis lupus familiaris |
| T1/2 | 1.12 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine deaminase | Ki | = | 9.8 | nM | 8.01 | In vitro binding affinity towards human adenosine deaminase (ADA) | 15139750 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15139750 | 10.1021/jm0499559 | Rattus norvegicus | 5 |
| 15139750 | 10.1021/jm0499559 | Mus musculus | 3 |
| 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 |
Data from ChEMBL 36 via Core Engine