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Compound Detail

CHEMBL137883

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COc1ccc(C(=O)/C=C/c2ccc(F)cc2F)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL137883
Phase Preclinical
Structure Type MOL
InChI Key BSBQFSHOSLNJAB-XBXARRHUSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

304.3
MW (Da)
3.88
ALogP
3
HBA
0
HBD
35.5
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 C17H14F2O3
MW 304.29
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.68

Activity Summary

IC50 9 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.72 5.2917 1900.0 6
Plasmepsin II
CHEMBL4414
 IC50 5.22 5.22 6000.0 1
ADMET
CHEMBL612558
 IC50 4.92 4.92 12000.0 1
Leishmania donovani
CHEMBL367
 IC50 4.57 4.57 27000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1900.0 nM 5.72 In vitro antimalarial activity against chloroquine-resistant Plasmodium falcipar... 8544179
Plasmodium falciparum IC50 = 1950.0 nM 5.71 In vitro antimalarial activity against chloroquine-sensitive Plasmodium falcipar... 8544179
Plasmepsin II IC50 = 6000.0 nM 5.22 Inhibition of Plasmodium falciparum plasmepsin 2 26188621
Plasmodium falciparum IC50 = 6200.0 nM 5.21 Inhibition of [3H]hypoxanthine incorporation in Plasmodium falciparum K1 11728189
Plasmodium falciparum IC50 = 6500.0 nM 5.19 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 by ... 17112640
Plasmodium falciparum IC50 = 11091.75 nM 4.96 Inhibition of Plasmodium falciparum W2 -
Plasmodium falciparum IC50 = 11100.0 nM 4.96 Inhibition of Plasmodium falciparum W2 -
ADMET IC50 = 12000.0 nM 4.92 Inhibitory activity against phytohemagglutininin A-induced proliferation of huma... 9822551
Leishmania donovani IC50 = 27000.0 nM 4.57 Tested in vitro for anti-leishmanial activity against Leishmania donovani 9822551

Literature References

PubMed DOI Target Context # Activities
8544179 10.1021/jm00026a010 Plasmodium falciparum 2
11728189 10.1021/jm0101747 Mus musculus 2
- 10.1007/s00044-011-9900-1 Plasmodium falciparum 2
8544179 10.1021/jm00026a010 Unchecked 1
9822551 10.1021/jm980410m Leishmania donovani 1
9822551 10.1021/jm980410m ADMET 1
11728189 10.1021/jm0101747 Plasmodium falciparum 1
11728189 10.1021/jm0101747 Unchecked 1
17112640 10.1016/j.ejmech.2006.09.019 Plasmodium falciparum 1
26188621 10.1016/j.ejmech.2015.06.052 Plasmepsin II 1

Data from ChEMBL 36 via Core Engine