Compound Detail
CHEMBL3929721
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CC(C)CCOC(=O)C[C@H](NP(=O)(CO[C@H]1CO[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1)C(=O)OCCC(C)C
Basic Information
| ChEMBL ID | CHEMBL3929721 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVFZQKXXXOEIIC-LJWPIZFCSA-N |
2
Targets
4
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
646.7
MW (Da)
4.47
ALogP
13
HBA
2
HBD
179.0
PSA (Ų)
0.16
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.44
IC50 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 8.44 | 8.0367 | 3.6 | 3 |
| Hepatitis B virus CHEMBL613497 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.2017 | hr | Homo sapiens |
| T1/2 | 0.1333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 3.6 | nM | 8.44 | Antiviral activity against HIV2 ROD infected in human MT4 cells assessed as prot... | 27748590 |
| Hepatitis B virus | IC50 | = | 6.0 | nM | 8.22 | Antiviral activity against HBV infected in human HepDE19 cells assessed as reduc... | 33191744 |
| NON-PROTEIN TARGET | EC50 | = | 10.0 | nM | 8.0 | Antiviral activity against HBV ayw1 infected in human HepG2(2.2.15) cells assess... | 27748590 |
| NON-PROTEIN TARGET | EC50 | = | 21.6 | nM | 7.67 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... | 27748590 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33191744 | 10.1021/acs.jmedchem.0c01381 | ADMET | 29 |
| 33191744 | 10.1021/acs.jmedchem.0c01381 | Hepatitis B virus | 21 |
| 27748590 | 10.1021/acs.jmedchem.6b01260 | NON-PROTEIN TARGET | 8 |
| 27748590 | 10.1021/acs.jmedchem.6b01260 | ADMET | 6 |
| 27748590 | 10.1021/acs.jmedchem.6b01260 | Unchecked | 2 |
| 27748590 | 10.1021/acs.jmedchem.6b01260 | No relevant target | 2 |
| 33191744 | 10.1021/acs.jmedchem.0c01381 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine