Compound Detail
CHEMBL65664
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Nc1ncnc2nc(-c3ccc(N4CCC(=NOC5CCOCC5)CC4)nc3)cc(-c3cccc(Br)c3)c12
Basic Information
| ChEMBL ID | CHEMBL65664 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFUJSFXFBFUIIU-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
574.5
MW (Da)
5.25
ALogP
9
HBA
1
HBD
111.6
PSA (Ų)
0.32
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine kinase CHEMBL3589 | IC50 | 8.1 | 7.6 | 8.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 46.2 | % | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| T1/2 | 3.6 | hr | Rattus norvegicus |
| T1/2 | 4.7 | hr | Rattus norvegicus |
| T1/2 | 5.2 | hr | Canis lupus familiaris |
| T1/2 | 3.2 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine kinase | IC50 | = | 8.0 | nM | 8.1 | In vitro concentration required for 50% inhibition against Adenosine Kinase (AK)... | 11514141 |
| Adenosine kinase | IC50 | = | 10.0 | nM | 8.0 | Inhibitory concentration against adenosine kinase was determined | 12941329 |
| Adenosine kinase | IC50 | = | 71.0 | nM | 7.15 | Inhibitory concentration against adenosine kinase was determined in cell assay | 12941329 |
| Adenosine kinase | IC50 | = | 70.9 | nM | 7.15 | In vitro concentration required for 50% inhibition against Adenosine Kinase (AK)... | 11514141 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11514141 | 10.1016/s0960-894x(01)00375-4 | Rattus norvegicus | 5 |
| 11514141 | 10.1016/s0960-894x(01)00375-4 | Canis familiaris | 3 |
| 12941329 | 10.1016/s0960-894x(03)00642-5 | Adenosine kinase | 2 |
| 11514141 | 10.1016/s0960-894x(01)00375-4 | Adenosine kinase | 2 |
| 12941329 | 10.1016/s0960-894x(03)00642-5 | Rattus norvegicus | 1 |
| 12941329 | 10.1016/s0960-894x(03)00642-5 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine