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Compound Detail

CHEMBL1423690

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Cc1ccc(-n2sc3ccccc3c2=O)cc1S(=O)(=O)N1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1423690
Phase Preclinical
Structure Type MOL
InChI Key NKPYARCADGOZKH-UHFFFAOYSA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
3.54
ALogP
5
HBA
0
HBD
59.4
PSA (Ų)
0.69
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 C19H20N2O3S2
MW 388.51
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.74

Activity Summary

IC50 10 meas. best 5.75
EC50 2 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.05 5.805 890.0 2
Phosphoethanolamine/phosphocholine phosphatase
CHEMBL6113
 IC50 5.75 5.745 1800.0 2
Mannose-6-phosphate isomerase
CHEMBL2758
 IC50 5.51 5.51 3060.0 2
Insulin-degrading enzyme
CHEMBL1293287
 IC50 5.39 5.39 4054.0 1
Aspartyl aminopeptidase
CHEMBL1293263
 IC50 5.37 5.37 4284.0 1
Unchecked
CHEMBL612545
 IC50 4.98 4.8 10474.0 2
Phosphomannomutase 2
CHEMBL1741162
 IC50 4.96 4.9 11000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 890.0 nM 6.05 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Phosphoethanolamine/phosphocholine phosphatase IC50 = 1800.0 nM 5.75 Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as... 25124115
Phosphoethanolamine/phosphocholine phosphatase IC50 = 1840.0 nM 5.74 PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay... -
Unchecked EC50 = 2750.0 nM 5.56 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Mannose-6-phosphate isomerase IC50 = 3060.0 nM 5.51 PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ... -
Mannose-6-phosphate isomerase IC50 = 3100.0 nM 5.51 Inhibition of phosphomannose isomerase (unknown origin) 25124115
Insulin-degrading enzyme IC50 = 4054.0 nM 5.39 PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high... -
Aspartyl aminopeptidase IC50 = 4284.0 nM 5.37 PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay fo... -
Unchecked IC50 = 10474.0 nM 4.98 PUBCHEM_BIOASSAY: Counterscreen for IDE inhibitors: Luminescence-based cell-base... -
Phosphomannomutase 2 IC50 = 11000.0 nM 4.96 Inhibition of PMM2 (unknown origin) 25124115
Phosphomannomutase 2 IC50 = 14600.0 nM 4.84 PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescenc... -
Unchecked IC50 = 24050.0 nM 4.62 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -

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

Data from ChEMBL 36 via Core Engine