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Compound Detail

CHEMBL3577103

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C=CCc1cc(OC)c(O[C@@H](C)Cc2cc(OC)c(OC)c(OC)c2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3577103
Phase Preclinical
Structure Type MOL
InChI Key ZOPUPXKPXCSWAE-HNNXBMFYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
4.47
ALogP
6
HBA
0
HBD
55.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H30O6
MW 402.49
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.65

Activity Summary

IC50 2 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.51 5.495 3100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 3100.0 nM 5.51 Antiplasmodium activity against Plasmodium falciparum Dd2 25650896
Plasmodium falciparum IC50 = 3300.0 nM 5.48 Antiplasmodium activity against chloroquine-resistant intraerythrocytic stage of... 25650896

Literature References

PubMed DOI Target Context # Activities
25650896 10.1021/np5008153 Plasmodium falciparum 2
25650896 10.1021/np5008153 Aedes aegypti 1
25650896 10.1021/np5008153 A2780 1

Data from ChEMBL 36 via Core Engine