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Compound Detail

CHEMBL1339149

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

Basic Information

ChEMBL ID CHEMBL1339149
Phase Preclinical
Structure Type MOL
InChI Key SHVMSYDTOYCGDZ-UHFFFAOYSA-N
8
Targets
19
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
2.30
ALogP
5
HBA
0
HBD
59.4
PSA (Ų)
0.74
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 C15H14N2O3S2
MW 334.42
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.83

Activity Summary

IC50 19 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphoethanolamine/phosphocholine phosphatase
CHEMBL6113
 IC50 6.34 6.3133 457.0 3
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 5.68 5.1467 2080.0 3
Mannose-6-phosphate isomerase
CHEMBL2758
 IC50 5.55 5.2083 2790.0 6
Hexokinase
CHEMBL1741201
 IC50 5.12 5.12 7630.0 1
Unchecked
CHEMBL612545
 IC50 5.05 5.05 8980.0 1
DNA dC->dU-editing enzyme APOBEC-3G
CHEMBL1741217
 IC50 5.04 5.04 9110.0 1
Glucose-6-phosphate 1-dehydrogenase
CHEMBL5347
 IC50 4.91 4.91 12400.0 1
Phosphomannomutase 2
CHEMBL1741162
 IC50 4.89 4.8833 12900.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphoethanolamine/phosphocholine phosphatase IC50 = 457.0 nM 6.34 PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay... -
Phosphoethanolamine/phosphocholine phosphatase IC50 = 495.0 nM 6.3 PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay... -
Phosphoethanolamine/phosphocholine phosphatase IC50 = 500.0 nM 6.3 Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as... 25124115
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 2080.0 nM 5.68 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Mannose-6-phosphate isomerase IC50 = 2790.0 nM 5.55 PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ... -
Mannose-6-phosphate isomerase IC50 = 2800.0 nM 5.55 Inhibition of phosphomannose isomerase (unknown origin) 25124115
Mannose-6-phosphate isomerase IC50 = 5250.1 nM 5.28 PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom... -
Mannose-6-phosphate isomerase IC50 = 7060.0 nM 5.15 PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ... -
Hexokinase IC50 = 7630.0 nM 5.12 PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexoki... -
Unchecked IC50 = 8980.0 nM 5.05 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -
DNA dC->dU-editing enzyme APOBEC-3G IC50 = 9110.0 nM 5.04 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deam... -
Mannose-6-phosphate isomerase IC50 = 11715.6 nM 4.93 PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom... -
Glucose-6-phosphate 1-dehydrogenase IC50 = 12400.0 nM 4.91 PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... -
Phosphomannomutase 2 IC50 = 12900.0 nM 4.89 PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescenc... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 12800.0 nM 4.89 PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... -
Phosphomannomutase 2 IC50 = 13000.0 nM 4.89 Inhibition of PMM2 (unknown origin) 25124115
Phosphomannomutase 2 IC50 = 13500.0 nM 4.87 PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescenc... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 13500.0 nM 4.87 PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point ... -
Mannose-6-phosphate isomerase IC50 = 16400.0 nM 4.79 PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ... -

Literature References

PubMed DOI Target Context # Activities
25124115 10.1016/j.bmcl.2014.07.013 ADMET 4
25124115 10.1016/j.bmcl.2014.07.013 Plasma 4
25124115 10.1016/j.bmcl.2014.07.013 No relevant target 3
25124115 10.1016/j.bmcl.2014.07.013 Molecular identity unknown 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
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
25124115 10.1016/j.bmcl.2014.07.013 Liver microsome 1
25124115 10.1016/j.bmcl.2014.07.013 Liver 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.6019/EOS300041 Replicase polyprotein 1ab 1
- 10.6019/EOS300044 Replicase polyprotein 1ab 1
- 10.6019/EOS300108 HepG2 1

Data from ChEMBL 36 via Core Engine