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Compound Detail

CHEMBL491514

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

Basic Information

ChEMBL ID CHEMBL491514
Phase Preclinical
Structure Type MOL
InChI Key AAXMSKLPUMPSGN-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
4.96
ALogP
6
HBA
0
HBD
67.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H26O6
MW 410.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 1.25

Activity Summary

IC50 3 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.38 4.38 41700.0 1
Leishmania donovani
CHEMBL367
 IC50 4.07 4.07 86000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 41700.0 nM 4.38 Antitrypanosomal activity against Trypanosoma brucei brucei MITat 1.2 variant 22... 16441066
Leishmania donovani IC50 = 86000.0 nM 4.07 Antileishmanial activity against Leishmania donovani MHOM/SD/62/IS-CL2D axenic a... 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