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Compound Detail

CHEMBL1570441

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

Basic Information

ChEMBL ID CHEMBL1570441
Phase Preclinical
Structure Type MOL
InChI Key TUPPZGFKINLCEX-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
2.75
ALogP
4
HBA
0
HBD
42.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14N2O2S
MW 298.37
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.62

Activity Summary

IC50 8 meas. best 6.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphoethanolamine/phosphocholine phosphatase
CHEMBL6113
 IC50 6.86 6.855 139.0 2
Unchecked
CHEMBL612545
 IC50 4.62 4.62 24000.0 1
Diphosphomevalonate decarboxylase
CHEMBL1293300
 IC50 4.61 4.61 24400.0 1
Mannose-6-phosphate isomerase
CHEMBL2758
 IC50 4.21 4.21 61500.0 2
Phosphomannomutase 2
CHEMBL1741162
 IC50 4.12 4.12 76000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphoethanolamine/phosphocholine phosphatase IC50 = 139.0 nM 6.86 PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay... -
Phosphoethanolamine/phosphocholine phosphatase IC50 = 140.0 nM 6.85 Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as... 25124115
Unchecked IC50 = 24000.0 nM 4.62 Inhibition of Streptococcus pneumoniae diphosphomevalonate decarboxylase assesse... 25124115
Diphosphomevalonate decarboxylase IC50 = 24400.0 nM 4.61 PUBCHEM_BIOASSAY: Screening for Inhibitors of the Mevalonate Pathway in Streptoc... -
Mannose-6-phosphate isomerase IC50 = 61500.0 nM 4.21 PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ... -
Mannose-6-phosphate isomerase IC50 = 62000.0 nM 4.21 Inhibition of phosphomannose isomerase (unknown origin) 25124115
Phosphomannomutase 2 IC50 = 76400.0 nM 4.12 PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescenc... -
Phosphomannomutase 2 IC50 = 76000.0 nM 4.12 Inhibition of PMM2 (unknown origin) 25124115

Literature References

PubMed DOI Target Context # Activities
25124115 10.1016/j.bmcl.2014.07.013 Unchecked 6
25124115 10.1016/j.bmcl.2014.07.013 ADMET 4
25124115 10.1016/j.bmcl.2014.07.013 Molecular identity unknown 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 Phosphoethanolamine/phosphocholine phosphatase 1
25124115 10.1016/j.bmcl.2014.07.013 Phosphomannomutase 2 1
25124115 10.1016/j.bmcl.2014.07.013 Mannose-6-phosphate isomerase 1
25124115 10.1016/j.bmcl.2014.07.013 Liver microsome 1
25124115 10.1016/j.bmcl.2014.07.013 Liver 1
25124115 10.1016/j.bmcl.2014.07.013 Alkaline phosphatase, tissue-nonspecific isozyme 1
25124115 10.1016/j.bmcl.2014.07.013 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 1

Data from ChEMBL 36 via Core Engine