Compound Detail
CHEMBL375567
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Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cccc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL375567 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFZMRGCCVPDARB-HCFBYUPRSA-N |
4
Targets
5
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
448.4
MW (Da)
3.33
ALogP
8
HBA
1
HBD
108.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.75
IC50 1 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.75 | 6.75 | 180.0 | 1 |
| CCRF-CEM CHEMBL382 | EC50 | 6.75 | 6.75 | 180.0 | 1 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 6.48 | 6.335 | 330.0 | 2 |
| Cholinesterase CHEMBL1914 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 73.0 | hr | - |
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 |
| Human immunodeficiency virus 1 | EC50 | = | 180.0 | nM | 6.75 | Antiviral activity against HIV1 in CEM/0 cells | 17335187 |
| Human immunodeficiency virus 2 | EC50 | = | 330.0 | nM | 6.48 | Antiviral activity against HIV2 ROD in CEM/TK- cells | 17335187 |
| Human immunodeficiency virus 2 | EC50 | = | 650.0 | nM | 6.19 | Antiviral activity against HIV2 ROD in CEM/0 cells | 17335187 |
| Cholinesterase | IC50 | = | 4200.0 | nM | 5.38 | Inhibitory activity towards human butyrylcholinesterase | 15139762 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17335187 | 10.1021/jm0613267 | Human immunodeficiency virus 2 | 2 |
| 15139762 | 10.1021/jm031032a | Acetylcholinesterase | 1 |
| 15139762 | 10.1021/jm031032a | Cholinesterase | 1 |
| 15139762 | 10.1021/jm031032a | CCRF-CEM | 1 |
| 17335187 | 10.1021/jm0613267 | No relevant target | 1 |
| 17335187 | 10.1021/jm0613267 | CCRF-CEM | 1 |
| 17335187 | 10.1021/jm0613267 | ADMET | 1 |
| 17335187 | 10.1021/jm0613267 | Serum | 1 |
| 17335187 | 10.1021/jm0613267 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine