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Compound Detail

CHEMBL4082618

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Nc1nc(N)c2c(OCC3CCN(Cc4c(F)cccc4Cl)CC3)cccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4082618
Phase Preclinical
Structure Type MOL
InChI Key GVQJVYUGHWPIPT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

415.9
MW (Da)
3.88
ALogP
6
HBA
2
HBD
90.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23ClFN5O
MW 415.90
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.49

Activity Summary

IC50 1 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
m7GpppX diphosphatase
CHEMBL1949488
 IC50 10.4 10.4 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
m7GpppX diphosphatase IC50 = 0.04 nM 10.4 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 ADMET 2
28257199 10.1021/acs.jmedchem.7b00124 Unchecked 2
28257199 10.1021/acs.jmedchem.7b00124 m7GpppX diphosphatase 1

Data from ChEMBL 36 via Core Engine