Compound Detail
CHEMBL454899
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CC(=O)c1ccc2c(c1)COP(=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2
Basic Information
| ChEMBL ID | CHEMBL454899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MZZOJNKVKNIXBH-SZAIBWHQSA-N |
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
434.3
MW (Da)
2.24
ALogP
9
HBA
1
HBD
125.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 5.52 | 5.52 | 3000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3 | hr | - |
| T1/2 | 0.6 | hr | - |
| t1/2 | - | - | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 1300.0 | nM | 5.89 | Antiviral activity against HIV1 replication in human wild type CEM/0 cells asses... | 19053827 |
| Human immunodeficiency virus 2 | EC50 | = | 3000.0 | nM | 5.52 | Antiviral activity against HIV2 replication in human wild type CEM/0 cells asses... | 19053827 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19053827 | 10.1021/jm801197f | No relevant target | 3 |
| 19053827 | 10.1021/jm801197f | Human immunodeficiency virus 2 | 2 |
| 19053827 | 10.1021/jm801197f | Human immunodeficiency virus 1 | 1 |
| 19053827 | 10.1021/jm801197f | ADMET | 1 |
Data from ChEMBL 36 via Core Engine