Compound Detail

CHEMBL1371792

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O=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1371792
Phase	Preclinical
Structure Type	MOL
InChI Key	OQXGEGPDPXAQRC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

461.6

MW (Da)

1.91

ALogP

HBA

HBD

81.1

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H23N3O5S2
MW	461.57
Aromatic Rings	3
Heavy Atoms	31
NP-Likeness	-1.61

Activity Summary

IC50 10 meas. best 5.92

EC50 2 meas. best 4.99

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphoethanolamine/phosphocholine phosphatase CHEMBL6113	IC50	5.92	5.91	1200.0	2
Insulin-degrading enzyme CHEMBL1293287	IC50	5.84	5.84	1437.0	1
Mannose-6-phosphate isomerase CHEMBL2758	IC50	5.58	5.58	2600.0	2
Phosphomannomutase 2 CHEMBL1741162	IC50	5.01	5.005	9870.0	2
Streptococcus sp. 'group A' CHEMBL612389	EC50	4.99	4.99	10172.0	1
Unchecked CHEMBL612545	IC50	4.96	4.93	10972.0	2
Streptokinase A CHEMBL1293228	EC50	4.88	4.88	13337.0	1
DNA dC->dU-editing enzyme APOBEC-3G CHEMBL1741217	IC50	4.85	4.85	14000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphoethanolamine/phosphocholine phosphatase	IC50	=	1200.0	nM	5.92	Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as...	25124115
Phosphoethanolamine/phosphocholine phosphatase	IC50	=	1270.0	nM	5.9	PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay...	-
Insulin-degrading enzyme	IC50	=	1437.0	nM	5.84	PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high...	-
Mannose-6-phosphate isomerase	IC50	=	2600.0	nM	5.58	PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ...	-
Mannose-6-phosphate isomerase	IC50	=	2600.0	nM	5.58	Inhibition of phosphomannose isomerase (unknown origin)	25124115
Phosphomannomutase 2	IC50	=	9870.0	nM	5.01	PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescenc...	-
Phosphomannomutase 2	IC50	=	9900.0	nM	5.0	Inhibition of PMM2 (unknown origin)	25124115
Streptococcus sp. 'group A'	EC50	=	10172.0	nM	4.99	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Unchecked	IC50	=	10972.0	nM	4.96	PUBCHEM_BIOASSAY: Counterscreen for IDE inhibitors: Luminescence-based cell-base...	-
Unchecked	IC50	=	12480.0	nM	4.9	PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified...	-
Streptokinase A	EC50	=	13337.0	nM	4.88	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
DNA dC->dU-editing enzyme APOBEC-3G	IC50	=	14000.0	nM	4.85	PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deam...	-

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