Compound Detail
CHEMBL221156
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Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cccc(-c5ccccc5)c4O3)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL221156 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQMPUIYQXGGVDT-GQODUDPDSA-N |
3
Targets
4
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
468.4
MW (Da)
3.70
ALogP
8
HBA
1
HBD
108.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.89
IC50 1 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.89 | 6.89 | 130.0 | 1 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 6.57 | 6.56 | 270.0 | 2 |
| Cholinesterase CHEMBL1914 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 5.1 | hr | - |
| T1/2 | 5.1 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 130.0 | nM | 6.89 | Antiviral activity against HIV1 in CEM/0 cells | 17328534 |
| Human immunodeficiency virus 2 | EC50 | = | 270.0 | nM | 6.57 | Antiviral activity against H1V2 in CEM/0 cells | 17328534 |
| Human immunodeficiency virus 2 | EC50 | = | 280.0 | nM | 6.55 | Antiviral activity against H1V2 in TK-deficient CEM cells | 17328534 |
| Cholinesterase | IC50 | = | 350.0 | nM | 6.46 | Inhibition of human serum BChE | 17328534 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17328534 | 10.1021/jm0611713 | Human immunodeficiency virus 2 | 2 |
| 17328534 | 10.1021/jm0611713 | No relevant target | 1 |
| 17328534 | 10.1021/jm0611713 | Cholinesterase | 1 |
| 17328534 | 10.1021/jm0611713 | Human immunodeficiency virus 1 | 1 |
| 17328534 | 10.1021/jm0611713 | ADMET | 1 |
| 19438207 | 10.1021/jm900164g | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine