Compound Detail
CHEMBL519856
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COC(=O)[C@H](C)NC(=O)CCc1ccc2c(c1)COP(=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2
Basic Information
| ChEMBL ID | CHEMBL519856 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LGUFWWJFXYBOEN-IEKAFASESA-N |
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
549.5
MW (Da)
1.64
ALogP
11
HBA
2
HBD
164.2
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 6.16 | 5.88 | 700.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.1 | 6.1 | 800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 6.4 | hr | - |
| T1/2 | 1.1 | hr | Homo sapiens |
| t1/2 | - | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 2 | EC50 | = | 700.0 | nM | 6.16 | Antiviral activity against HIV2 ROD in human CEM cells | 18826203 |
| Human immunodeficiency virus 1 | EC50 | = | 800.0 | nM | 6.1 | Antiviral activity against HIV1 in human CEM cells | 18826203 |
| Human immunodeficiency virus 2 | EC50 | = | 2500.0 | nM | 5.6 | Antiviral activity against HIV2 ROD in thymidine kinase deficient human CEM cell... | 18826203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18826203 | 10.1021/jm800815b | CCRF-CEM | 2 |
| 18826203 | 10.1021/jm800815b | Human immunodeficiency virus 2 | 2 |
| 18826203 | 10.1021/jm800815b | No relevant target | 1 |
| 18826203 | 10.1021/jm800815b | Human immunodeficiency virus 1 | 1 |
| 18826203 | 10.1021/jm800815b | Serum | 1 |
Data from ChEMBL 36 via Core Engine