Compound Detail
CHEMBL489662
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Cc1cc(C(OC(=O)C(C)C)OC(=O)C(C)C)cc2c1OP(=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2
Basic Information
| ChEMBL ID | CHEMBL489662 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLJHAYBLUDDJTL-ZYVFXIEFSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
592.5
MW (Da)
3.74
ALogP
12
HBA
1
HBD
161.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 6.02 | 6.02 | 950.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.8 | 5.8 | 1600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.3 | hr | - |
| T1/2 | 0.5 | hr | Homo sapiens |
| T1/2 | 1.6 | hr | - |
| T1/2 | 1.1 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 2 | EC50 | = | 950.0 | nM | 6.02 | Antiviral activity against HIV2 in human wild type CEM/0 cellss | 18834186 |
| Human immunodeficiency virus 1 | EC50 | = | 1600.0 | nM | 5.8 | Antiviral activity against HIV1 in human wild type CEM/0 cellss | 18834186 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18834186 | 10.1021/jm800853p | No relevant target | 3 |
| 18834186 | 10.1021/jm800853p | Human immunodeficiency virus 2 | 2 |
| 18834186 | 10.1021/jm800853p | CCRF-CEM | 1 |
| 18834186 | 10.1021/jm800853p | Human immunodeficiency virus 1 | 1 |
| 18834186 | 10.1021/jm800853p | ADMET | 1 |
Data from ChEMBL 36 via Core Engine