Compound Detail
CHEMBL1821973
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C=CCc1nc(/C=C/C)c2ncn([C@@H]3O[C@@]4(CO)CO[C@@H]3[C@@H]4OCc3ccccc3)c2n1
Basic Information
| ChEMBL ID | CHEMBL1821973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLTWZNUIOKTZEM-VQRJGDBKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
2.83
ALogP
8
HBA
1
HBD
91.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Raji CHEMBL614628 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 2400.0 | nM | 5.62 | Antiviral activity against HIV1 HxB2 infected in human TZM-bl cells assessed as ... | 21840722 |
| Raji | IC50 | = | 5800.0 | nM | 5.24 | Cytotoxicity against human Raji cells after 72 hrs by MTT assay | 21840722 |
| CCRF-CEM | IC50 | = | 7600.0 | nM | 5.12 | Cytotoxicity against human CCRF-CEM cells after 72 hrs by MTT assay | 21840722 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21840722 | 10.1016/j.bmc.2011.07.022 | Human immunodeficiency virus 1 | 2 |
| 21840722 | 10.1016/j.bmc.2011.07.022 | Staphylococcus aureus | 1 |
| 21840722 | 10.1016/j.bmc.2011.07.022 | Escherichia coli | 1 |
| 21840722 | 10.1016/j.bmc.2011.07.022 | CCRF-CEM | 1 |
| 21840722 | 10.1016/j.bmc.2011.07.022 | Raji | 1 |
| 21840722 | 10.1016/j.bmc.2011.07.022 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine