Compound Detail
CHEMBL359803
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@H](O)[C@@H](CCc1cccc2nc(-c3ccc(Cl)cc3)oc12)n1cnc(C(N)=O)c1
Basic Information
| ChEMBL ID | CHEMBL359803 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMFRBBHLVBWHGB-ORAYPTAESA-N |
1
Targets
1
Activities
1
Assay Types
8
PK Parameters
3
Publications
0
Known Names
Molecular Properties
424.9
MW (Da)
4.00
ALogP
6
HBA
2
HBD
107.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine deaminase CHEMBL1910 | IC50 | 8.07 | 8.07 | 8.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 29560.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 131.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 34.0 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 13132.81 | nM | Rattus norvegicus |
| F | 52.0 | % | Rattus norvegicus |
| F | 50.0 | % | Canis lupus familiaris |
| T1/2 | 3.45 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine deaminase | IC50 | = | 8.6 | nM | 8.07 | Inhibitory concentration against adenosine deaminase | 16033254 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16033254 | 10.1021/jm050413g | ADMET | 7 |
| 16033254 | 10.1021/jm050413g | Rattus norvegicus | 2 |
| 16033254 | 10.1021/jm050413g | Adenosine deaminase | 1 |
Data from ChEMBL 36 via Core Engine