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Compound Detail

CHEMBL1601716

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Cc1ccc(C)c(-n2sc3ccc(F)cc3c2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1601716
Phase Preclinical
Structure Type MOL
InChI Key KVSHNLSLZGDCNM-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
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 -1.53

Activity Summary

IC50 10 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 5.91 5.2767 1240.0 3
Mannose-6-phosphate isomerase
CHEMBL2758
 IC50 5.73 5.725 1880.0 2
Phosphoethanolamine/phosphocholine phosphatase
CHEMBL6113
 IC50 5.13 5.13 7430.0 1
Glucose-6-phosphate 1-dehydrogenase
CHEMBL5347
 IC50 4.95 4.95 11300.0 1
DNA dC->dU-editing enzyme APOBEC-3G
CHEMBL1741217
 IC50 4.87 4.87 13500.0 1
Phosphomannomutase 2
CHEMBL1741162
 IC50 4.5 4.5 31300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 1240.0 nM 5.91 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Mannose-6-phosphate isomerase IC50 = 1880.0 nM 5.73 PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ... -
Mannose-6-phosphate isomerase IC50 = 1900.0 nM 5.72 Inhibition of human purified phosphomannose isomerase 21539312
Phosphoethanolamine/phosphocholine phosphatase IC50 = 7430.0 nM 5.13 PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 10500.0 nM 4.98 PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point ... -
Glucose-6-phosphate 1-dehydrogenase IC50 = 11300.0 nM 4.95 PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 11400.0 nM 4.94 PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... -
DNA dC->dU-editing enzyme APOBEC-3G IC50 = 13500.0 nM 4.87 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deam... -
Phosphomannomutase 2 IC50 = 31300.0 nM 4.5 PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescenc... -
Phosphomannomutase 2 IC50 = 31300.0 nM 4.5 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
21539312 10.1021/jm101401a No relevant target 1
21539312 10.1021/jm101401a ADMET 1
21539312 10.1021/jm101401a Liver 1

Data from ChEMBL 36 via Core Engine