Compound Detail
CHEMBL2165109
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Cc1cccc2c1O[P@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2
Basic Information
| ChEMBL ID | CHEMBL2165109 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVLSREDRLCJLHH-ZKDVCIDWSA-N |
4
Targets
5
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
406.3
MW (Da)
2.34
ALogP
8
HBA
1
HBD
108.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.05
IC50 1 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.05 | 7.05 | 90.0 | 1 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 6.8 | 6.785 | 160.0 | 2 |
| Cholinesterase CHEMBL1914 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| CCRF-CEM CHEMBL382 | EC50 | 6.38 | 6.38 | 420.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 18.0 | hr | Homo sapiens |
| T1/2 | 22.1 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 90.0 | nM | 7.05 | Antiviral activity against HIV-1 infected in wild type CEM cells assessed as inh... | 22827702 |
| Human immunodeficiency virus 2 | EC50 | = | 160.0 | nM | 6.8 | Antiviral activity against HIV-2 infected in thymidine kinase deficient CEM cell... | 22827702 |
| Human immunodeficiency virus 2 | EC50 | = | 170.0 | nM | 6.77 | Antiviral activity against HIV-2 infected in wild type CEM cells assessed as inh... | 22827702 |
| Cholinesterase | IC50 | = | 240.0 | nM | 6.62 | Inhibitory activity towards human butyrylcholinesterase | 15139762 |
| CCRF-CEM | EC50 | = | 420.0 | nM | 6.38 | Anti-HIV-1 activity tested in human lymphocytic CEM cells | 15139762 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15139762 | 10.1021/jm031032a | Acetylcholinesterase | 3 |
| 15139762 | 10.1021/jm031032a | Cholinesterase | 2 |
| 22827702 | 10.1021/jm3008085 | CCRF-CEM | 2 |
| 22827702 | 10.1021/jm3008085 | Human immunodeficiency virus 2 | 2 |
| 15139762 | 10.1021/jm031032a | CCRF-CEM | 1 |
| 22827702 | 10.1021/jm3008085 | Human immunodeficiency virus 1 | 1 |
| 22827702 | 10.1021/jm3008085 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine