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Compound Detail

CHEMBL4103454

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Nc1nc(N)c2c(OCC3CCN(Cc4ccccc4OC(F)(F)F)CC3)cccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4103454
Phase Preclinical
Structure Type MOL
InChI Key MVIANIALSLSADR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
3.98
ALogP
7
HBA
2
HBD
99.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24F3N5O2
MW 447.46
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 8.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
m7GpppX diphosphatase
CHEMBL1949488
 IC50 8.86 8.86 1.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
m7GpppX diphosphatase IC50 = 1.39 nM 8.86 Inhibition of human DcpS assessed as increase in SMN2 promoter activity 28257199

Literature References

PubMed DOI Target Context # Activities
28257199 10.1021/acs.jmedchem.7b00124 m7GpppX diphosphatase 1

Data from ChEMBL 36 via Core Engine