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Compound Detail

CHEMBL1703200

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O=c1c2ccc(F)cc2sn1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1703200
Phase Preclinical
Structure Type MOL
InChI Key DSSXORGEYXPNQS-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

245.3
MW (Da)
3.19
ALogP
3
HBA
0
HBD
22.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H8FNOS
MW 245.28
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -1.42

Activity Summary

IC50 7 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphoethanolamine/phosphocholine phosphatase
CHEMBL6113
 IC50 6.1 6.1 790.0 1
Mannose-6-phosphate isomerase
CHEMBL2758
 IC50 5.89 5.89 1300.0 1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 5.7 5.1167 1980.0 3
Hexokinase
CHEMBL1741201
 IC50 5.64 5.64 2310.0 1
Glucose-6-phosphate 1-dehydrogenase
CHEMBL5347
 IC50 4.93 4.93 11800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphoethanolamine/phosphocholine phosphatase IC50 = 790.0 nM 6.1 Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as... 25124115
Mannose-6-phosphate isomerase IC50 = 1300.0 nM 5.89 Inhibition of phosphomannose isomerase (unknown origin) 25124115
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 1980.0 nM 5.7 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Hexokinase IC50 = 2310.0 nM 5.64 PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexoki... -
Glucose-6-phosphate 1-dehydrogenase IC50 = 11800.0 nM 4.93 PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 14500.0 nM 4.84 PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point ... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 15400.0 nM 4.81 PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... -

Literature References

PubMed DOI Target Context # Activities
25124115 10.1016/j.bmcl.2014.07.013 Mannose-6-phosphate isomerase 1
25124115 10.1016/j.bmcl.2014.07.013 Phosphoethanolamine/phosphocholine phosphatase 1
25124115 10.1016/j.bmcl.2014.07.013 Phosphomannomutase 2 1

Data from ChEMBL 36 via Core Engine