Compound Detail
CHEMBL3957285
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CC(C)OC(=O)[C@H](C)NP(=O)(CO[C@H]1CO[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3957285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVDXNFODTMZZFB-VVUZAJSESA-N |
1
Targets
3
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
504.5
MW (Da)
2.87
ALogP
11
HBA
2
HBD
152.7
PSA (Ų)
0.31
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 7.52 | 7.26 | 30.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 30.0 | nM | 7.52 | Antiviral activity against HBV ayw1 infected in human HepG2(2.2.15) cells assess... | 27748590 |
| NON-PROTEIN TARGET | EC50 | = | 53.5 | nM | 7.27 | Antiviral activity against HIV2 ROD infected in human MT4 cells assessed as prot... | 27748590 |
| NON-PROTEIN TARGET | EC50 | = | 103.0 | nM | 6.99 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... | 27748590 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27748590 | 10.1021/acs.jmedchem.6b01260 | NON-PROTEIN TARGET | 6 |
| 27748590 | 10.1021/acs.jmedchem.6b01260 | ADMET | 3 |
| 27748590 | 10.1021/acs.jmedchem.6b01260 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine