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Compound Detail

CHEMBL1354431

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

Basic Information

ChEMBL ID CHEMBL1354431
Phase Preclinical
Structure Type MOL
InChI Key MDFQVMLKYIJOSR-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

271.3
MW (Da)
2.75
ALogP
4
HBA
1
HBD
59.3
PSA (Ų)
0.78
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 C14H9NO3S
MW 271.30
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.97

Activity Summary

IC50 9 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphoethanolamine/phosphocholine phosphatase
CHEMBL6113
 IC50 5.96 5.95 1100.0 2
Insulin-degrading enzyme
CHEMBL1293287
 IC50 5.62 5.62 2381.0 1
Mannose-6-phosphate isomerase
CHEMBL2758
 IC50 5.48 5.48 3290.0 2
DNA dC->dU-editing enzyme APOBEC-3G
CHEMBL1741217
 IC50 5.31 5.31 4850.0 1
Unchecked
CHEMBL612545
 IC50 4.44 4.44 36676.0 1
Phosphomannomutase 2
CHEMBL1741162
 IC50 4.28 4.28 52000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphoethanolamine/phosphocholine phosphatase IC50 = 1100.0 nM 5.96 Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as... 25124115
Phosphoethanolamine/phosphocholine phosphatase IC50 = 1140.0 nM 5.94 PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay... -
Insulin-degrading enzyme IC50 = 2381.0 nM 5.62 PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high... -
Mannose-6-phosphate isomerase IC50 = 3290.0 nM 5.48 PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ... -
Mannose-6-phosphate isomerase IC50 = 3300.0 nM 5.48 Inhibition of phosphomannose isomerase (unknown origin) 25124115
DNA dC->dU-editing enzyme APOBEC-3G IC50 = 4850.0 nM 5.31 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deam... -
Unchecked IC50 = 36676.0 nM 4.44 PUBCHEM_BIOASSAY: Counterscreen for IDE inhibitors: Luminescence-based cell-base... -
Phosphomannomutase 2 IC50 = 52500.0 nM 4.28 PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescenc... -
Phosphomannomutase 2 IC50 = 52000.0 nM 4.28 Inhibition of PMM2 (unknown origin) 25124115

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
28043795 10.1016/j.bmcl.2016.12.021 Unchecked 2
28043795 10.1016/j.bmcl.2016.12.021 Trypanosoma brucei 2
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

Data from ChEMBL 36 via Core Engine