Compound Detail
CHEMBL490399
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Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cc(CCC(=O)O)ccc4O3)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL490399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEDIEJLAXGGJHK-WHRRJLPKSA-N |
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
464.4
MW (Da)
2.05
ALogP
9
HBA
2
HBD
146.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 6.1 | 5.2 | 800.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 13.0 | hr | - |
| t1/2 | - | - | 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 1 | EC50 | = | 140.0 | nM | 6.85 | Antiviral activity against HIV1 in human CEM cells | 18826203 |
| Human immunodeficiency virus 2 | EC50 | = | 800.0 | nM | 6.1 | Antiviral activity against HIV2 ROD in human CEM cells | 18826203 |
| Human immunodeficiency virus 2 | EC50 | = | 50000.0 | nM | 4.3 | 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