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Compound Detail

CHEMBL491345

TRIMETHYLFREMONTIN
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C=CC(C)(C)c1cc(OC)c(OC)cc1-c1coc2cc(OC)cc(O)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL491345
Name TRIMETHYLFREMONTIN
Phase Preclinical
Structure Type MOL
InChI Key JVBWQMXKHDHBIZ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
4.66
ALogP
6
HBA
1
HBD
78.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H24O6
MW 396.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 1.46

Activity Summary

IC50 2 meas. best 4.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.49 4.49 32300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 32300.0 nM 4.49 Antitrypanosomal activity against Trypanosoma brucei brucei MITat 1.2 variant 22... 16441066

Literature References

PubMed DOI Target Context # Activities
16441066 10.1021/np0502600 Leishmania donovani 1
16441066 10.1021/np0502600 Trypanosoma brucei brucei 1
16441066 10.1021/np0502600 Vero 1
16441066 10.1021/np0502600 PC-3 1

Data from ChEMBL 36 via Core Engine