Compound Detail
CHEMBL5550034
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CCCCCCCCCCCCCCCCCCOP(=O)(OCCCC)OP(=O)(O)OP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21
Basic Information
| ChEMBL ID | CHEMBL5550034 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWMLDDVMNGEHEQ-YZUQJVBZSA-N |
2
Targets
3
Activities
1
Assay Types
5
PK Parameters
9
Publications
0
Known Names
Molecular Properties
755.8
MW (Da)
9.29
ALogP
13
HBA
3
HBD
207.4
PSA (Ų)
0.05
QED
3
Ro5 Violations
31
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 7.92 | 7.82 | 12.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.33 | 7.33 | 47.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 20.0 | hr | Homo sapiens |
| T1/2 | 257.0 | hr | - |
| T1/2 | 100.0 | hr | Sus scrofa |
| T1/2 | 8.0 | hr | Homo sapiens |
| T1/2 | 8.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 2 | EC50 | = | 12.0 | nM | 7.92 | Antiviral activity against HIV-2 ROD infected in thymidine kinase deficient huma... | 38086193 |
| Human immunodeficiency virus 2 | EC50 | = | 19.0 | nM | 7.72 | Antiviral activity against HIV-2 ROD infected in wild type human CEM/0 cells ass... | 38086193 |
| Human immunodeficiency virus 1 | EC50 | = | 47.0 | nM | 7.33 | 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 | ADMET | 10 |
| 38086193 | 10.1016/j.ejmech.2023.116020 | Unchecked | 5 |
| 38086193 | 10.1016/j.ejmech.2023.116020 | CCRF-CEM | 2 |
| 38086193 | 10.1016/j.ejmech.2023.116020 | Human immunodeficiency virus 2 | 2 |
| 38086193 | 10.1016/j.ejmech.2023.116020 | No relevant target | 1 |
| 38086193 | 10.1016/j.ejmech.2023.116020 | DNA polymerase alpha catalytic subunit | 1 |
| 38086193 | 10.1016/j.ejmech.2023.116020 | DNA polymerase beta | 1 |
| 38086193 | 10.1016/j.ejmech.2023.116020 | DNA polymerase subunit gamma-1 | 1 |
| 38086193 | 10.1016/j.ejmech.2023.116020 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine