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Compound Detail

CHEMBL3604082

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COc1cccc2c1C(=O)C(Oc1ccc(F)cc1)=CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3604082
Phase Preclinical
Structure Type MOL
InChI Key ZSCAJHOYNMMGGS-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
3.18
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11FO4
MW 298.27
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.44

Activity Summary

IC50 8 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L6
CHEMBL614793
 IC50 6.11 6.11 770.0 1
Glyceraldehyde-3-phosphate dehydrogenase
CHEMBL2284
 IC50 5.87 5.87 1340.0 1
IGROV-1
CHEMBL613984
 IC50 5.76 5.76 1730.0 1
HT-29
CHEMBL384
 IC50 5.57 5.57 2700.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.32 5.32 4760.0 1
Leishmania donovani
CHEMBL367
 IC50 5.22 5.22 5970.0 1
Unchecked
CHEMBL612545
 IC50 5.0 5.0 9920.0 1
ADMET
CHEMBL612558
 IC50 4.92 4.92 11900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L6 IC50 = 770.0 nM 6.11 Cytotoxicity against rat L6 cells after 72 hrs by alamar blue assay 26237241
Glyceraldehyde-3-phosphate dehydrogenase IC50 = 1340.0 nM 5.87 Inhibition of recombinant human GAPDH assessed as oxidative phosphorylation of D... 26237241
IGROV-1 IC50 = 1730.0 nM 5.76 Cytotoxicity against human IGROV1 cells after 24 hrs by MTT assay 26237241
HT-29 IC50 = 2700.0 nM 5.57 Cytotoxicity against human HT-29 cells after 24 hrs by MTT assay 26237241
Trypanosoma brucei rhodesiense IC50 = 4760.0 nM 5.32 Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei rhodes... 26237241
Leishmania donovani IC50 = 5970.0 nM 5.22 Antitrypanosomal activity against amastigotes of Leishmania donovani MHOM/ET/67/... 26237241
Unchecked IC50 = 9920.0 nM 5.0 Inhibition of recombinant Trypanosoma brucei GAPDH assessed as oxidative phospho... 26237241
ADMET IC50 = 11900.0 nM 4.92 Cytotoxicity against HDF after 24 hrs by MTT assay 26237241

Literature References

PubMed DOI Target Context # Activities
26237241 10.1021/acs.jmedchem.5b00748 Unchecked 8
26237241 10.1021/acs.jmedchem.5b00748 IGROV-1 2
26237241 10.1021/acs.jmedchem.5b00748 HT-29 2
26237241 10.1021/acs.jmedchem.5b00748 Trypanosoma brucei rhodesiense 1
26237241 10.1021/acs.jmedchem.5b00748 Trypanosoma cruzi 1
26237241 10.1021/acs.jmedchem.5b00748 Leishmania donovani 1
26237241 10.1021/acs.jmedchem.5b00748 L6 1
26237241 10.1021/acs.jmedchem.5b00748 Glyceraldehyde-3-phosphate dehydrogenase 1
26237241 10.1021/acs.jmedchem.5b00748 ADMET 1

Data from ChEMBL 36 via Core Engine