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Compound Detail

CHEMBL1333250

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O=C(O)c1ccccc1NS(=O)(=O)c1cccc(-n2sc3ccccc3c2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1333250
Phase Preclinical
Structure Type MOL
InChI Key FEVKOYDOEFRIDM-UHFFFAOYSA-N
10
Targets
17
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
3.55
ALogP
6
HBA
2
HBD
105.5
PSA (Ų)
0.51
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 C20H14N2O5S2
MW 426.48
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.49

Activity Summary

IC50 17 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mannose-6-phosphate isomerase
CHEMBL2758
 IC50 6.15 6.15 707.0 2
Phosphoethanolamine/phosphocholine phosphatase
CHEMBL6113
 IC50 6.09 6.09 808.0 2
Unchecked
CHEMBL612545
 IC50 5.96 5.15 1097.0 3
Orexin/Hypocretin receptor type 1
CHEMBL5113
 IC50 5.89 5.505 1278.0 2
Insulin-degrading enzyme
CHEMBL1293287
 IC50 5.68 5.68 2102.0 1
Phosphomannomutase 2
CHEMBL1741162
 IC50 5.29 5.285 5150.0 2
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 5.26 5.04 5540.0 2
No relevant target
CHEMBL2362975
 IC50 5.14 5.14 7205.0 1
DNA dC->dU-editing enzyme APOBEC-3G
CHEMBL1741217
 IC50 5.04 5.04 9140.0 1
Glucose-6-phosphate 1-dehydrogenase
CHEMBL5347
 IC50 4.75 4.75 17600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mannose-6-phosphate isomerase IC50 = 710.0 nM 6.15 Inhibition of phosphomannose isomerase (unknown origin) 25124115
Mannose-6-phosphate isomerase IC50 = 707.0 nM 6.15 PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ... -
Phosphoethanolamine/phosphocholine phosphatase IC50 = 808.0 nM 6.09 PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay... -
Phosphoethanolamine/phosphocholine phosphatase IC50 = 810.0 nM 6.09 Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as... 25124115
Unchecked IC50 = 1097.0 nM 5.96 PubChem BioAssay. Fluorescence-based biochemical high throughput dose response a... -
Orexin/Hypocretin receptor type 1 IC50 = 1278.0 nM 5.89 PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based... -
Insulin-degrading enzyme IC50 = 2102.0 nM 5.68 PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high... -
Phosphomannomutase 2 IC50 = 5150.0 nM 5.29 PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescenc... -
Phosphomannomutase 2 IC50 = 5200.0 nM 5.28 Inhibition of PMM2 (unknown origin) 25124115
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 5540.0 nM 5.26 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
No relevant target IC50 = 7205.0 nM 5.14 PubChem BioAssay. Counterscreen for molecules that bind rCAG RNA repeats: fluore... -
Orexin/Hypocretin receptor type 1 IC50 = 7682.0 nM 5.12 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... -
DNA dC->dU-editing enzyme APOBEC-3G IC50 = 9140.0 nM 5.04 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deam... -
Unchecked IC50 = 9240.0 nM 5.03 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 15300.0 nM 4.82 PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... -
Glucose-6-phosphate 1-dehydrogenase IC50 = 17600.0 nM 4.75 PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... -
Unchecked IC50 = 34822.0 nM 4.46 PUBCHEM_BIOASSAY: Counterscreen for IDE inhibitors: Luminescence-based cell-base... -

Literature References

PubMed DOI Target Context # Activities
25124115 10.1016/j.bmcl.2014.07.013 Phosphoethanolamine/phosphocholine phosphatase 1
25124115 10.1016/j.bmcl.2014.07.013 Mannose-6-phosphate isomerase 1
25124115 10.1016/j.bmcl.2014.07.013 Phosphomannomutase 2 1
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1

Data from ChEMBL 36 via Core Engine