Compound Detail
CHEMBL5563866
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CCCCCCCCCCCC(=O)Oc1ccc(COOP(=O)(O)OP(=O)(O)OP(=O)(O)CO[C@H](C)Cn2cnc3c(N)ncnc32)cc1
Basic Information
| ChEMBL ID | CHEMBL5563866 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEUNRDRMNVELJD-JOCHJYFZSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
751.6
MW (Da)
6.17
ALogP
15
HBA
4
HBD
254.0
PSA (Ų)
0.02
QED
3
Ro5 Violations
24
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 6.64 | 6.58 | 230.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.34 | 6.34 | 460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 2 | EC50 | = | 230.0 | nM | 6.64 | Antiviral activity against HIV-2 ROD infected in wild type human CEM/0 cells ass... | 38086193 |
| Human immunodeficiency virus 2 | EC50 | = | 300.0 | nM | 6.52 | Antiviral activity against HIV-2 ROD infected in thymidine kinase deficient huma... | 38086193 |
| Human immunodeficiency virus 1 | EC50 | = | 460.0 | nM | 6.34 | Antiviral activity against HIV-1 HE infected in wild type human CEM/0 cells asse... | 38086193 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38086193 | 10.1016/j.ejmech.2023.116020 | Human immunodeficiency virus 2 | 2 |
| 38086193 | 10.1016/j.ejmech.2023.116020 | Human immunodeficiency virus 1 | 1 |
| 38086193 | 10.1016/j.ejmech.2023.116020 | CCRF-CEM | 1 |
| 38086193 | 10.1016/j.ejmech.2023.116020 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine