Compound Detail
CHEMBL569854
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Basic Information
| ChEMBL ID | CHEMBL569854 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APPJFSJSIYOOKH-AXTGTSHSSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
0.91
ALogP
8
HBA
3
HBD
100.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine kinase CHEMBL4105883 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Adenosine kinase CHEMBL3589 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine kinase | IC50 | = | 35.0 | nM | 7.46 | Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillati... | - |
| CCRF-CEM | IC50 | = | 270.0 | nM | 6.57 | Cytotoxicity against human CCRF-CEM cells after 3 days by XTT assay | 19929004 |
| Adenosine kinase | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of human ADK using [3H]-adenosine by scintillation counting method | - |
| HL-60 | IC50 | = | 4300.0 | nM | 5.37 | Cytotoxicity against human HL60 cells after 3 days by XTT assay | 19929004 |
| NON-PROTEIN TARGET | IC50 | = | 4300.0 | nM | 5.37 | Cytotoxicity against human HeLaS3 cells after 3 days by XTT assay | 19929004 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19929004 | 10.1021/jm901428k | CCRF-CEM | 15 |
| - | 10.1039/C3MD00232B | Adenosine kinase | 4 |
| 19929004 | 10.1021/jm901428k | DU-145 | 1 |
| 19929004 | 10.1021/jm901428k | HCT-116 | 1 |
| 19929004 | 10.1021/jm901428k | HCT-15 | 1 |
| 19929004 | 10.1021/jm901428k | A549 | 1 |
| 19929004 | 10.1021/jm901428k | BT-549 | 1 |
| 19929004 | 10.1021/jm901428k | PC-3 | 1 |
| 19929004 | 10.1021/jm901428k | Unchecked | 1 |
| 19929004 | 10.1021/jm901428k | NCI-H23 | 1 |
| 19929004 | 10.1021/jm901428k | HL-60 | 1 |
| 19929004 | 10.1021/jm901428k | NON-PROTEIN TARGET | 1 |
| - | 10.1039/C3MD00232B | Mycobacterium tuberculosis | 1 |
| - | 10.1039/C3MD00232B | MRC5 | 1 |
| - | 10.1039/C3MD00232B | BJ | 1 |
Data from ChEMBL 36 via Core Engine