Compound Detail
CHEMBL4877971
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COC(=O)[C@H](Cc1ccc(O[P@@](=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)N[C@@H](C)C(=O)OC(C)C)cc1)NC(C)=O
Basic Information
| ChEMBL ID | CHEMBL4877971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAYFAHWOBRWMQG-NWOCKLEVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
619.6
MW (Da)
2.19
ALogP
13
HBA
3
HBD
198.9
PSA (Ų)
0.17
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis B virus CHEMBL613497 | EC50 | 8.49 | 8.49 | 3.2 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.14 | 6.14 | 720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis B virus | EC50 | = | 3.2 | nM | 8.49 | Antiviral activity against HBV infected in human HepG2-hNTCP cells assessed as r... | 34713696 |
| Human immunodeficiency virus 1 | EC50 | = | 720.0 | nM | 6.14 | 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 | 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