Compound Detail
CHEMBL460300
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C=C(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 | CHEMBL460300 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGFFRYAEWILUBI-PHHVMEAESA-N |
3
Targets
4
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
532.5
MW (Da)
3.86
ALogP
10
HBA
1
HBD
135.2
PSA (Ų)
0.25
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.68 | 6.68 | 210.0 | 1 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 6.57 | 6.335 | 270.0 | 2 |
| ADMET CHEMBL612558 | EC50 | 4.7 | 4.7 | 20000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 13.5 | hr | - |
| T1/2 | 0.04 | hr | - |
| T1/2 | 7.6 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 210.0 | nM | 6.68 | Antiviral activity against HIV1 replication in human wild type CEM/0 cells asses... | 19053827 |
| Human immunodeficiency virus 2 | EC50 | = | 270.0 | nM | 6.57 | Antiviral activity against HIV2 replication in human thymidine kinase deficient ... | 19053827 |
| Human immunodeficiency virus 2 | EC50 | = | 800.0 | nM | 6.1 | Antiviral activity against HIV2 replication in human wild type CEM/0 cells asses... | 19053827 |
| ADMET | EC50 | = | 20000.0 | nM | 4.7 | Cytotoxicity against human wild type CEM/0 cells | 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