Compound Detail
CHEMBL97177
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Cc1cn(C2C=CC(COP3(=O)OCc4c(F)c(C(C)(C)C)cc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL97177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFXDQYWUBQYOOZ-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
522.5
MW (Da)
4.77
ALogP
8
HBA
1
HBD
108.8
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.8
IC50 1 meas. best 4.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | EC50 | 6.8 | 6.8 | 160.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 4.32 | 4.32 | 48000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 6.2 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | EC50 | = | 160.0 | nM | 6.8 | Anti-HIV-1 activity tested in human lymphocytic CEM cells | 15139762 |
| Cholinesterase | IC50 | = | 48000.0 | nM | 4.32 | 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 |
| 15139762 | 10.1021/jm031032a | ADMET | 1 |
Data from ChEMBL 36 via Core Engine