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Compound Detail

CHEMBL1520143

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O=c1c2ccccc2sn1-c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1520143
Phase Preclinical
Structure Type MOL
InChI Key LFFVVGVBSRSFRK-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

245.3
MW (Da)
3.19
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 C13H8FNOS
MW 245.28
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -1.47

Activity Summary

IC50 7 meas. best 6.01
EC50 1 meas. best 4.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.01 6.01 970.0 1
Mannose-6-phosphate isomerase
CHEMBL2758
 IC50 5.83 5.65 1490.0 2
Phosphoethanolamine/phosphocholine phosphatase
CHEMBL6113
 IC50 5.31 5.31 4850.0 2
DNA dC->dU-editing enzyme APOBEC-3G
CHEMBL1741217
 IC50 4.91 4.91 12400.0 1
Phosphomannomutase 2
CHEMBL1741162
 IC50 4.74 4.74 18100.0 1
Mitochondrial peptide methionine sulfoxide reductase
CHEMBL2007622
 EC50 4.01 4.01 98506.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 970.0 nM 6.01 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 af... 28159413
Mannose-6-phosphate isomerase IC50 = 1490.0 nM 5.83 PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ... -
Mannose-6-phosphate isomerase IC50 = 3400.0 nM 5.47 Inhibition of phosphomannose isomerase (unknown origin) 25124115
Phosphoethanolamine/phosphocholine phosphatase IC50 = 4850.0 nM 5.31 PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay... -
Phosphoethanolamine/phosphocholine phosphatase IC50 = 4900.0 nM 5.31 Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as... 25124115
DNA dC->dU-editing enzyme APOBEC-3G IC50 = 12400.0 nM 4.91 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deam... -
Phosphomannomutase 2 IC50 = 18100.0 nM 4.74 PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescenc... -
Mitochondrial peptide methionine sulfoxide reductase EC50 = 98506.0 nM 4.01 PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response ass... -

Literature References

PubMed DOI Target Context # Activities
27073054 10.1016/j.bmc.2016.03.060 Staphylococcus aureus 29
28159413 10.1016/j.bmcl.2017.01.027 Staphylococcus aureus 4
27073054 10.1016/j.bmc.2016.03.060 Enterococcus faecalis 2
28159413 10.1016/j.bmcl.2017.01.027 Unchecked 1
25124115 10.1016/j.bmcl.2014.07.013 Mannose-6-phosphate isomerase 1
28159413 10.1016/j.bmcl.2017.01.027 Candida parapsilosis 1
28159413 10.1016/j.bmcl.2017.01.027 Aspergillus fumigatus 1
28159413 10.1016/j.bmcl.2017.01.027 Trichophyton mentagrophytes 1
28159413 10.1016/j.bmcl.2017.01.027 Sporothrix schenckii 1
28159413 10.1016/j.bmcl.2017.01.027 Cryptococcus neoformans 1
28159413 10.1016/j.bmcl.2017.01.027 Candida albicans 1
28159413 10.1016/j.bmcl.2017.01.027 Klebsiella pneumoniae 1
28159413 10.1016/j.bmcl.2017.01.027 Pseudomonas aeruginosa 1
28159413 10.1016/j.bmcl.2017.01.027 Escherichia coli 1
27073054 10.1016/j.bmc.2016.03.060 Mycolicibacterium smegmatis 1
27073054 10.1016/j.bmc.2016.03.060 Listeria monocytogenes 1
27073054 10.1016/j.bmc.2016.03.060 Enterococcus 1
27073054 10.1016/j.bmc.2016.03.060 Enterococcus faecium 1
27073054 10.1016/j.bmc.2016.03.060 Staphylococcus epidermidis 1
25124115 10.1016/j.bmcl.2014.07.013 Phosphomannomutase 2 1

Data from ChEMBL 36 via Core Engine