Compound Detail
CHEMBL222688
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Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cc(C=O)ccc4O3)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL222688 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJAJPOYOPQQARS-CCWRPAJNSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
420.3
MW (Da)
1.85
ALogP
9
HBA
1
HBD
125.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 6.82 | 6.06 | 150.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.39 | 6.39 | 410.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.18 | hr | - |
| T1/2 | 0.18 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 2 | EC50 | = | 150.0 | nM | 6.82 | Antiviral activity against HIV2 ROD in CEM/0 cells | 17335187 |
| Human immunodeficiency virus 1 | EC50 | = | 410.0 | nM | 6.39 | Antiviral activity against HIV1 in CEM/0 cells | 17335187 |
| Human immunodeficiency virus 2 | EC50 | = | 5000.0 | nM | 5.3 | Antiviral activity against HIV2 ROD in CEM/TK- cells | 17335187 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17335187 | 10.1021/jm0613267 | Human immunodeficiency virus 2 | 2 |
| 17335187 | 10.1021/jm0613267 | Human immunodeficiency virus 1 | 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 |
| 18834186 | 10.1021/jm800853p | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine