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Compound Detail

CHEMBL5278857

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CC(C)Cn1c(C2CCC(P(=O)(O)O)O2)nc2c(N)c(F)cc(CCBr)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5278857
Phase Preclinical
Structure Type MOL
InChI Key FIHXJZGHVFCVTN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

464.3
MW (Da)
3.71
ALogP
5
HBA
3
HBD
110.6
PSA (Ų)
0.34
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24BrFN3O4P
MW 464.27
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.27

Activity Summary

IC50 1 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fructose-1,6-bisphosphatase 1
CHEMBL3975
 IC50 7.47 7.47 34.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fructose-1,6-bisphosphatase 1 IC50 = 34.0 nM 7.47 Inhibition of human liver FBPase by spectrophotometric method 29055870

Literature References

PubMed DOI Target Context # Activities
29055870 10.1016/j.ejmech.2017.09.029 Fructose-1,6-bisphosphatase 1 1

Data from ChEMBL 36 via Core Engine