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Compound Detail

CHEMBL2237707

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COc1ccc(OC)c(/C=C/C(=O)c2ccccn2)c1

Basic Information

ChEMBL ID CHEMBL2237707
Phase Preclinical
Structure Type MOL
InChI Key IVKRWJLYMHWUEV-SOFGYWHQSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

269.3
MW (Da)
2.99
ALogP
4
HBA
0
HBD
48.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15NO3
MW 269.30
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.59

Activity Summary

IC50 2 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
IC50 5.85 5.85 1399.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1399.59 nM 5.85 Inhibition of Plasmodium falciparum W2 -
Plasmodium falciparum IC50 = 1400.0 nM 5.85 Inhibition of Plasmodium falciparum W2 -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-011-9900-1 Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine