Compound Detail
CHEMBL4854086
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CC(C)OC(=O)[C@H](C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)OC2CCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4854086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFPAMBRAQUNXEJ-VXTQKIMSSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
765.8
MW (Da)
5.30
ALogP
14
HBA
3
HBD
208.1
PSA (Ų)
0.07
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.8 | 7.8 | 16.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.617 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 16.0 | nM | 7.8 | Antiviral activity against HIV-1 infected in MT4 cells assessed as reduction in ... | 34713696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34713696 | 10.1021/acs.jmedchem.1c01444 | ADMET | 5 |
| 34713696 | 10.1021/acs.jmedchem.1c01444 | Human immunodeficiency virus 1 | 1 |
| 34713696 | 10.1021/acs.jmedchem.1c01444 | MT4 | 1 |
| 34713696 | 10.1021/acs.jmedchem.1c01444 | Lysosomal protective protein | 1 |
Data from ChEMBL 36 via Core Engine