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Compound Detail

CHEMBL1369613

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

Basic Information

ChEMBL ID CHEMBL1369613
Phase Preclinical
Structure Type MOL
InChI Key YZRVQRVLCVYTKC-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

285.3
MW (Da)
2.84
ALogP
5
HBA
0
HBD
48.3
PSA (Ų)
0.68
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 C15H11NO3S
MW 285.32
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.07

Activity Summary

IC50 9 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphoethanolamine/phosphocholine phosphatase
CHEMBL6113
 IC50 6.09 6.085 820.0 2
Mannose-6-phosphate isomerase
CHEMBL2758
 IC50 5.31 5.195 4900.0 4
Phosphomannomutase 2
CHEMBL1741162
 IC50 4.92 4.8467 12000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphoethanolamine/phosphocholine phosphatase IC50 = 820.0 nM 6.09 Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as... 25124115
Phosphoethanolamine/phosphocholine phosphatase IC50 = 824.0 nM 6.08 PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay... -
Mannose-6-phosphate isomerase IC50 = 4930.0 nM 5.31 PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ... -
Mannose-6-phosphate isomerase IC50 = 4900.0 nM 5.31 Inhibition of human purified phosphomannose isomerase 21539312
Mannose-6-phosphate isomerase IC50 = 4900.0 nM 5.31 Inhibition of phosphomannose isomerase (unknown origin) 25124115
Phosphomannomutase 2 IC50 = 12000.0 nM 4.92 Inhibition of PMM2 (unknown origin) 25124115
Mannose-6-phosphate isomerase IC50 = 14000.0 nM 4.85 PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ... -
Phosphomannomutase 2 IC50 = 15400.0 nM 4.81 PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescenc... -
Phosphomannomutase 2 IC50 = 15400.0 nM 4.81 Inhibition of human purified PMM2 21539312

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 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 Liver microsome 2
25124115 10.1016/j.bmcl.2014.07.013 Liver 2
28043795 10.1016/j.bmcl.2016.12.021 Unchecked 2
28043795 10.1016/j.bmcl.2016.12.021 Trypanosoma brucei 2
21539312 10.1021/jm101401a Mannose-6-phosphate isomerase 1
21539312 10.1021/jm101401a Phosphomannomutase 2 1
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

Data from ChEMBL 36 via Core Engine