Compound Detail
CHEMBL4572472
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CCCCCCCCCCCCSSCCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCCSSCCCCCCCCCCCC
Basic Information
| ChEMBL ID | CHEMBL4572472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDHIQTMVZJGHNB-UUWRZZSWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
808.2
MW (Da)
12.60
ALogP
13
HBA
1
HBD
114.4
PSA (Ų)
0.04
QED
3
Ro5 Violations
37
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.93 | 5.93 | 1180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 1180.0 | nM | 5.93 | Antiviral activity against HIV1 infected in human PBMC assessed as inhibition of... | 27405794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27405794 | 10.1021/acs.jmedchem.6b00428 | ADMET | 2 |
| 27405794 | 10.1021/acs.jmedchem.6b00428 | Human immunodeficiency virus 1 | 1 |
| 27405794 | 10.1021/acs.jmedchem.6b00428 | PBMC | 1 |
| 27405794 | 10.1021/acs.jmedchem.6b00428 | Hepatitis B virus | 1 |
| 27405794 | 10.1021/acs.jmedchem.6b00428 | HepG2 2.2.15 | 1 |
Data from ChEMBL 36 via Core Engine