Compound Detail
CHEMBL487994
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COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1
Basic Information
| ChEMBL ID | CHEMBL487994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLZCOTZRUWYPTP-WHCFWRGISA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
446.4
MW (Da)
0.35
ALogP
10
HBA
5
HBD
159.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.1
IC50 1 meas. best 4.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.1 | 5.1 | 8000.0 | 1 |
| H9 CHEMBL614806 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 8000.0 | nM | 5.1 | Antiviral activity against HIV1 3B infected in human H9 cells assessed as inhibi... | 8158164 |
| H9 | IC50 | = | 37000.0 | nM | 4.43 | Cytotoxicity against human H9 cells after 3 days | 8158164 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8158164 | 10.1021/np50103a006 | ADMET | 1 |
| 8158164 | 10.1021/np50103a006 | H9 | 1 |
| 8158164 | 10.1021/np50103a006 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine