Compound Detail
CHEMBL371909
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C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCC(=O)NC4CC4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL371909 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICOXDTNKZOZKAQ-XHLLGHLISA-N |
1
Targets
1
Activities
1
Assay Types
14
PK Parameters
6
Publications
0
Known Names
Molecular Properties
423.5
MW (Da)
1.43
ALogP
8
HBA
4
HBD
121.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine kinase CHEMBL3589 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 981.1 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1489.5 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 56.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 35.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 1557.84 | nM | Rattus norvegicus |
| Cmax | 1222.52 | nM | Canis lupus familiaris |
| F | 128.0 | % | Rattus norvegicus |
| F | 278.0 | % | Canis lupus familiaris |
| T1/2 | 0.3 | hr | Rattus norvegicus |
| T1/2 | 5.2 | hr | Rattus norvegicus |
| T1/2 | 3.3 | hr | Homo sapiens |
| T1/2 | 2.0 | hr | Canis lupus familiaris |
| Tmax | 0.3 | hr | Rattus norvegicus |
| Tmax | 0.3 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine kinase | IC50 | = | 3.0 | nM | 8.52 | Inhibitory activity against recombinant human adenosine kinase | 16302820 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16302820 | 10.1021/jm050394a | Rattus norvegicus | 23 |
| 16302820 | 10.1021/jm050394a | Canis familiaris | 7 |
| 16302820 | 10.1021/jm050394a | Adenosine kinase | 1 |
| 16302820 | 10.1021/jm050394a | No relevant target | 1 |
| 16302820 | 10.1021/jm050394a | Callitrichinae | 1 |
| 16302820 | 10.1021/jm050394a | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine