Compound Detail
CHEMBL459226
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CC(=O)OC(OC(C)=O)c1cc2c(c(C(C)(C)C)c1)O[P@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2
Basic Information
| ChEMBL ID | CHEMBL459226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHGPZUNKBCFUJS-XSNSOMTDSA-N |
3
Targets
7
Activities
1
Assay Types
7
PK Parameters
9
Publications
0
Known Names
Molecular Properties
578.5
MW (Da)
3.45
ALogP
12
HBA
1
HBD
161.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 6.54 | 6.33 | 290.0 | 4 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.27 | 6.27 | 540.0 | 2 |
| ADMET CHEMBL612558 | EC50 | 4.77 | 4.77 | 17000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 7.9 | hr | - |
| T1/2 | 0.3 | hr | Homo sapiens |
| T1/2 | 2.9 | hr | - |
| T1/2 | 2.7 | hr | - |
| T1/2 | 7.9 | hr | - |
| T1/2 | 0.3 | hr | - |
| T1/2 | 2.9 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 2 | EC50 | = | 290.0 | nM | 6.54 | Antiviral activity against HIV2 in thymidine kinase deficient human CEM/TK- cell... | 18834186 |
| Human immunodeficiency virus 2 | EC50 | = | 290.0 | nM | 6.54 | Antiviral activity against HIV2 replication in human thymidine kinase deficient ... | 19053827 |
| Human immunodeficiency virus 1 | EC50 | = | 540.0 | nM | 6.27 | Antiviral activity against HIV1 in human wild type CEM/0 cellss | 18834186 |
| Human immunodeficiency virus 1 | EC50 | = | 540.0 | nM | 6.27 | Antiviral activity against HIV1 replication in human wild type CEM/0 cells asses... | 19053827 |
| Human immunodeficiency virus 2 | EC50 | = | 750.0 | nM | 6.12 | Antiviral activity against HIV2 in human wild type CEM/0 cellss | 18834186 |
| Human immunodeficiency virus 2 | EC50 | = | 750.0 | nM | 6.12 | Antiviral activity against HIV2 replication in human wild type CEM/0 cells asses... | 19053827 |
| ADMET | EC50 | = | 17000.0 | nM | 4.77 | Cytotoxicity against human wild type CEM/0 cells | 19053827 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18834186 | 10.1021/jm800853p | No relevant target | 3 |
| 19053827 | 10.1021/jm801197f | No relevant target | 3 |
| 18834186 | 10.1021/jm800853p | Human immunodeficiency virus 2 | 2 |
| 19053827 | 10.1021/jm801197f | 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 |
| 19053827 | 10.1021/jm801197f | Human immunodeficiency virus 1 | 1 |
| 19053827 | 10.1021/jm801197f | ADMET | 1 |
Data from ChEMBL 36 via Core Engine