Compound Detail
CHEMBL4859604
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CC(C)OC(=O)[C@H](C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)OC(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL4859604 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LODGCEOSHXTRRS-SIHXCSQJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
739.8
MW (Da)
4.76
ALogP
14
HBA
3
HBD
208.1
PSA (Ų)
0.07
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.8 | 8.8 | 1.6 | 1 |
| Hepatitis B virus CHEMBL613497 | EC50 | 8.38 | 8.38 | 4.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 1.6 | nM | 8.8 | Antiviral activity against HIV-1 infected in MT4 cells assessed as reduction in ... | 34713696 |
| Hepatitis B virus | EC50 | = | 4.2 | nM | 8.38 | Antiviral activity against HBV infected in human HepG2-hNTCP cells assessed as r... | 34713696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | Hepatitis B virus | 1 |
| 34713696 | 10.1021/acs.jmedchem.1c01444 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine