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Compound Detail

CHEMBL3040170

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N=C(N)c1cccc(-c2cccc(-c3cccc(C(=N)N)c3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3040170
Phase Preclinical
Structure Type MOL
InChI Key JZIFYYVBUSLFAX-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
3.59
ALogP
2
HBA
4
HBD
99.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N4
MW 314.39
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.25

Activity Summary

IC50 2 meas. best 4.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nonstructural protein 3
CHEMBL4523954
 IC50 4.42 4.42 38275.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nonstructural protein 3 IC50 = 38275.0 nM 4.42 Inhibition of N-terminal unlinked Zika virus NS2B (45 to 96 residues) - NS3 (1 t... 31344613

Literature References

PubMed DOI Target Context # Activities
31344613 10.1016/j.ejmech.2019.07.007 Nonstructural protein 3 2

Data from ChEMBL 36 via Core Engine