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Compound Detail

CHEMBL4442681

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CC(C)=CCOc1cccc(/C=C/C(=O)c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4442681
Phase Preclinical
Structure Type MOL
InChI Key QYDBCQXQTJNHLE-VAWYXSNFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

292.4
MW (Da)
4.93
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20O2
MW 292.38
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.29

Activity Summary

IC50 2 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 5.85 5.85 1400.0 1
Leishmania major
CHEMBL612879
 IC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania major IC50 = 1400.0 nM 5.85 Antileishmanial activity against Leishmania major amastigotes 30784876
Leishmania donovani IC50 = 1400.0 nM 5.85 Antileishmanial activity against Leishmania donovani amastigotes 30784876

Literature References

PubMed DOI Target Context # Activities
30784876 10.1016/j.ejmech.2019.02.028 Leishmania major 1
30784876 10.1016/j.ejmech.2019.02.028 Leishmania donovani 1

Data from ChEMBL 36 via Core Engine