Compound Detail
CHEMBL2386206
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CC(C)OC(=O)OCOP(=S)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C
Basic Information
| ChEMBL ID | CHEMBL2386206 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLBNNVMXDHQGSP-CQSZACIVSA-N |
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
11
Publications
0
Known Names
Molecular Properties
535.5
MW (Da)
3.15
ALogP
15
HBA
1
HBD
168.4
PSA (Ų)
0.23
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.04 | 7.04 | 92.0 | 1 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 6.89 | 6.89 | 130.0 | 1 |
| Hepatitis B virus CHEMBL613497 | EC50 | 5.94 | 5.94 | 1140.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 48.0 | hr | Homo sapiens |
| T1/2 | 48.0 | hr | Homo sapiens |
| T1/2 | 48.0 | hr | - |
| T1/2 | 72.0 | hr | - |
| T1/2 | 48.0 | hr | - |
| T1/2 | 72.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 92.0 | nM | 7.04 | Antiviral activity against wild type HIV-1 3B infected in human CEM cells assess... | 23603046 |
| Human immunodeficiency virus 2 | EC50 | = | 130.0 | nM | 6.89 | Antiviral activity against wild type HIV-2 ROD infected in human CEM cells asses... | 23603046 |
| Hepatitis B virus | EC50 | = | 1140.0 | nM | 5.94 | Antiviral activity against wild type HBV transfected in human HuH7 cells assesse... | 23603046 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23603046 | 10.1016/j.ejmech.2013.02.039 | No relevant target | 3 |
| 23603046 | 10.1016/j.ejmech.2013.02.039 | ADMET | 2 |
| 23603046 | 10.1016/j.ejmech.2013.02.039 | Huh-7 | 2 |
| 23603046 | 10.1016/j.ejmech.2013.02.039 | CCRF-CEM | 2 |
| 23603046 | 10.1016/j.ejmech.2013.02.039 | Human alphaherpesvirus 1 | 2 |
| 23603046 | 10.1016/j.ejmech.2013.02.039 | HEL | 1 |
| 23603046 | 10.1016/j.ejmech.2013.02.039 | Vaccinia virus | 1 |
| 23603046 | 10.1016/j.ejmech.2013.02.039 | Human alphaherpesvirus 2 | 1 |
| 23603046 | 10.1016/j.ejmech.2013.02.039 | Hepatitis B virus | 1 |
| 23603046 | 10.1016/j.ejmech.2013.02.039 | Human immunodeficiency virus 2 | 1 |
| 23603046 | 10.1016/j.ejmech.2013.02.039 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine