Compound Detail
CHEMBL2086453
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C/C=C/c1cc(OC)c(O[C@@H](C)[C@@H](O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL2086453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLBWVIKFCMUTDS-MCAMPUSWSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
4.26
ALogP
7
HBA
1
HBD
75.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.44
EC50 1 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.44 | 5.44 | 3650.0 | 1 |
| Plasmodium yoelii CHEMBL612889 | IC50 | 5.02 | 5.02 | 9530.0 | 1 |
| Human gammaherpesvirus 4 CHEMBL613124 | EC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 3650.0 | nM | 5.44 | Antimalarial activity against liver stages of Plasmodium falciparum NF54 infecte... | 22122518 |
| Plasmodium yoelii | IC50 | = | 9530.0 | nM | 5.02 | Antimalarial activity against liver stages of Plasmodium yoelii 265 BY infected ... | 22122518 |
| Human gammaherpesvirus 4 | EC50 | = | 24000.0 | nM | 4.62 | Antiviral activity against EBV infected in human P3HR1 cells assessed as inhibit... | 24359277 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22122518 | 10.1021/jm201095h | Plasmodium falciparum | 1 |
| 22122518 | 10.1021/jm201095h | Plasmodium yoelii | 1 |
| 24359277 | 10.1021/np400757k | Unchecked | 1 |
| 24359277 | 10.1021/np400757k | ADMET | 1 |
| 24359277 | 10.1021/np400757k | Human gammaherpesvirus 4 | 1 |
Data from ChEMBL 36 via Core Engine