Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1449845

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1ccc(C)c(-n2sc3ccccc3c2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1449845
Phase Preclinical
Structure Type MOL
InChI Key KZWDYISQJWCAHU-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

255.3
MW (Da)
3.67
ALogP
3
HBA
0
HBD
22.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13NOS
MW 255.34
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.28

Activity Summary

IC50 8 meas. best 5.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mannose-6-phosphate isomerase
CHEMBL2758
 IC50 5.78 5.35 1670.0 4
Phosphoethanolamine/phosphocholine phosphatase
CHEMBL6113
 IC50 5.4 5.35 4000.0 2
Phosphomannomutase 2
CHEMBL1741162
 IC50 4.75 4.75 17900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mannose-6-phosphate isomerase IC50 = 1670.0 nM 5.78 PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ... -
Phosphoethanolamine/phosphocholine phosphatase IC50 = 4000.0 nM 5.4 Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as... 25124115
Phosphoethanolamine/phosphocholine phosphatase IC50 = 5040.0 nM 5.3 PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay... -
Mannose-6-phosphate isomerase IC50 = 5510.0 nM 5.26 PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ... -
Mannose-6-phosphate isomerase IC50 = 6600.0 nM 5.18 Inhibition of human purified phosphomannose isomerase 21539312
Mannose-6-phosphate isomerase IC50 = 6600.0 nM 5.18 Inhibition of phosphomannose isomerase (unknown origin) 25124115
Phosphomannomutase 2 IC50 = 17900.0 nM 4.75 PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescenc... -
Phosphomannomutase 2 IC50 = 17900.0 nM 4.75 Inhibition of human purified PMM2 21539312

Literature References

PubMed DOI Target Context # Activities
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