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

CHEMBL1725120

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(-n2sc3cc(F)ccc3c2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1725120
Phase Preclinical
Structure Type MOL
InChI Key GRGDWLDSVPJEJU-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

273.3
MW (Da)
3.81
ALogP
3
HBA
0
HBD
22.0
PSA (Ų)
0.66
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 C15H12FNOS
MW 273.33
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.55

Activity Summary

IC50 11 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 7.7 7.7 20.0 1
Mannose-6-phosphate isomerase
CHEMBL2758
 IC50 6.01 5.9825 985.0 4
Phosphoethanolamine/phosphocholine phosphatase
CHEMBL6113
 IC50 5.48 5.435 3300.0 2
Phosphomannomutase 2
CHEMBL1741162
 IC50 5.34 5.155 4570.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 20.0 nM 7.7 SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ... -
Mannose-6-phosphate isomerase IC50 = 985.0 nM 6.01 PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ... -
Mannose-6-phosphate isomerase IC50 = 1000.0 nM 6.0 Inhibition of human purified phosphomannose isomerase 21539312
Mannose-6-phosphate isomerase IC50 = 1100.0 nM 5.96 PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ... -
Mannose-6-phosphate isomerase IC50 = 1100.0 nM 5.96 Inhibition of phosphomannose isomerase (unknown origin) 25124115
Phosphoethanolamine/phosphocholine phosphatase IC50 = 3300.0 nM 5.48 Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as... 25124115
Phosphoethanolamine/phosphocholine phosphatase IC50 = 4100.0 nM 5.39 PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay... -
Phosphomannomutase 2 IC50 = 4570.0 nM 5.34 PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescenc... -
Phosphomannomutase 2 IC50 = 7300.0 nM 5.14 Inhibition of human purified PMM2 21539312
Phosphomannomutase 2 IC50 = 7300.0 nM 5.14 Inhibition of PMM2 (unknown origin) 25124115
Phosphomannomutase 2 IC50 = 9950.0 nM 5.0 PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescenc... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
21539312 10.1021/jm101401a Mannose-6-phosphate isomerase 1
- 10.6019/CHEMBL5724796 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5724796 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5724796 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5724796 Casein kinase I isoform delta 1
- 10.6019/EOS300108 HepG2 1
- 10.6019/EOS300044 Replicase polyprotein 1ab 1
- 10.6019/EOS300041 Replicase polyprotein 1ab 1
- 10.6019/CHEMBL4495564 Chymotrypsin 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
25124115 10.1016/j.bmcl.2014.07.013 Phosphoethanolamine/phosphocholine phosphatase 1
21539312 10.1021/jm101401a Liver 1
21539312 10.1021/jm101401a Plasma 1
21539312 10.1021/jm101401a ADMET 1
21539312 10.1021/jm101401a No relevant target 1
21539312 10.1021/jm101401a Unchecked 1

Data from ChEMBL 36 via Core Engine