Compound Detail
CHEMBL450297
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CC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(C)=O)c3c(=O)cc(-c4ccc(OC(C)=O)c(OC(C)=O)c4)oc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL450297 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDAPIOVVXOAJOM-VSSHJLDSSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
742.6
MW (Da)
2.70
ALogP
18
HBA
0
HBD
232.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.22
IC50 1 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.22 | 5.22 | 6000.0 | 1 |
| H9 CHEMBL614806 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 6000.0 | nM | 5.22 | Antiviral activity against HIV1 3B infected in human H9 cells assessed as inhibi... | 8158164 |
| H9 | IC50 | = | 6000.0 | nM | 5.22 | 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