Compound Detail
CHEMBL2051948
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Basic Information
| ChEMBL ID | CHEMBL2051948 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFKHECGAEJNAMV-LAHCRNKXSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
251.2
MW (Da)
-1.56
ALogP
8
HBA
4
HBD
130.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.23
Ki 2 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L929 CHEMBL612267 | IC50 | 6.23 | 6.23 | 590.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.4 | 5.365 | 3990.0 | 2 |
| L1210 CHEMBL386 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.07 | 5.07 | 8540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L929 | IC50 | = | 590.0 | nM | 6.23 | Inhibitory concentration on L929 cells | 8120872 |
| Homo sapiens | IC50 | = | 3990.0 | nM | 5.4 | Inhibitory concentration on human T-lymphocyte CEM/0 cells | 8120872 |
| Homo sapiens | IC50 | = | 4650.0 | nM | 5.33 | Inhibitory concentration on human T-lymphocyte Molt4 (clone 8) cells | 8120872 |
| L1210 | IC50 | = | 5700.0 | nM | 5.24 | Inhibitory concentration on murine leukemia L1210/0 cells | 8120872 |
| Adenosine receptor A2a | Ki | = | 8540.0 | nM | 5.07 | Binding affinity to adenosine A2A receptor in rat striatal membranes by measurin... | 7707320 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8120872 | 10.1021/jm00030a014 | Vero | 5 |
| 8120872 | 10.1021/jm00030a014 | E6SM | 4 |
| 8120872 | 10.1021/jm00030a014 | HeLa | 4 |
| 8120872 | 10.1021/jm00030a014 | HEL | 4 |
| 9622558 | 10.1021/jm980038a | Hepatoblastoma cell line | 3 |
| 8120872 | 10.1021/jm00030a014 | CCRF-CEM | 2 |
| 8120872 | 10.1021/jm00030a014 | MDCK | 2 |
| 8120872 | 10.1021/jm00030a014 | Homo sapiens | 2 |
| 8120872 | 10.1021/jm00030a014 | Respiratory syncytial virus | 1 |
| 8120872 | 10.1021/jm00030a014 | L1210 | 1 |
| 8120872 | 10.1021/jm00030a014 | L929 | 1 |
| 7707320 | 10.1021/jm00007a014 | Adenosine receptor A1 | 1 |
| 7707320 | 10.1021/jm00007a014 | Adenosine receptor A2a | 1 |
| 7707320 | 10.1021/jm00007a014 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine