Compound Detail
CHEMBL97159
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Cc1cn(C2C=CC(COP3(=O)OCc4cc(CCC(=O)OC(C)(C)C)ccc4O3)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL97159 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHESSMRARDPMJF-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
520.5
MW (Da)
3.31
ALogP
10
HBA
1
HBD
135.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.75
IC50 1 meas. best 5.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | EC50 | 6.75 | 6.75 | 180.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | EC50 | = | 180.0 | nM | 6.75 | Anti-HIV-1 activity tested in human lymphocytic CEM cells | 15139762 |
| Cholinesterase | IC50 | = | 4400.0 | nM | 5.36 | Inhibitory activity towards human butyrylcholinesterase | 15139762 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15139762 | 10.1021/jm031032a | Acetylcholinesterase | 1 |
| 15139762 | 10.1021/jm031032a | Cholinesterase | 1 |
| 15139762 | 10.1021/jm031032a | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine