Compound Detail
CHEMBL511619
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Cc1cn([C@H]2C[C@H](SSc3ccccc3[N+](=O)[O-])[C@@H](CO)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL511619 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYLYWIQSGQYYLF-KWCYVHTRSA-N |
3
Targets
3
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
1.84
ALogP
9
HBA
2
HBD
127.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.96
IC50 1 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Moloney murine leukemia virus CHEMBL613500 | EC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1667 | hr | - |
| T1/2 | 0.08333 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Moloney murine leukemia virus | EC50 | = | 1100.0 | nM | 5.96 | Inhibition of murine sarcoma virus-induced transformation of mouse embryo fibrob... | 18556209 |
| Human immunodeficiency virus 1 | EC50 | = | 10000.0 | nM | 5.0 | Antiviral activity against HIV1 3B in CEM/0 cells assessed as inhibition of viru... | 18556209 |
| NON-PROTEIN TARGET | IC50 | = | 31000.0 | nM | 4.51 | Cytotoxicity against human Molt4/C8 | 18556209 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18556209 | 10.1016/j.bmc.2008.05.065 | Human immunodeficiency virus 2 | 2 |
| 18556209 | 10.1016/j.bmc.2008.05.065 | No relevant target | 2 |
| 18556209 | 10.1016/j.bmc.2008.05.065 | Human immunodeficiency virus 1 | 1 |
| 18556209 | 10.1016/j.bmc.2008.05.065 | ADMET | 1 |
| 18556209 | 10.1016/j.bmc.2008.05.065 | NON-PROTEIN TARGET | 1 |
| 18556209 | 10.1016/j.bmc.2008.05.065 | Moloney murine leukemia virus | 1 |
Data from ChEMBL 36 via Core Engine