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Compound Detail

CHEMBL3126903

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CN(C)c1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126903
Phase Preclinical
Structure Type MOL
InChI Key SPIIDMDDRUMYSX-NVQRDWNXSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
0.78
ALogP
8
HBA
3
HBD
103.9
PSA (Ų)
0.62
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 C19H22N4O4
MW 370.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.37

Activity Summary

EC50 1 meas. best 4.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 4.57 4.57 26880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 26880.0 nM 4.57 Antiviral activity against Hepatitis C virus subtype 1b infected in human HuH7 c... 24397620

Literature References

PubMed DOI Target Context # Activities
24397620 10.1021/jm4018948 Hepatitis C virus 2
24397620 10.1021/jm4018948 Staphylococcus aureus 2
24397620 10.1021/jm4018948 Escherichia coli 2
24397620 10.1021/jm4018948 Pseudomonas aeruginosa 2
24397620 10.1021/jm4018948 K562 2
24397620 10.1021/jm4018948 HCT-116 2
24397620 10.1021/jm4018948 NON-PROTEIN TARGET 2
24397620 10.1021/jm4018948 Huh-7 2
24397620 10.1021/jm4018948 HepG2 1
24397620 10.1021/jm4018948 HL-60 1
24397620 10.1021/jm4018948 CCRF-CEM 1
24397620 10.1021/jm4018948 Mycobacterium tuberculosis 1
24397620 10.1021/jm4018948 MRC5 1
24397620 10.1021/jm4018948 BJ 1
24397620 10.1021/jm4018948 A549 1
24397620 10.1021/jm4018948 Candida tropicalis 1
24397620 10.1021/jm4018948 Pichia kudriavzevii 1
24397620 10.1021/jm4018948 Candida parapsilosis 1
24397620 10.1021/jm4018948 Candida albicans 1
24397620 10.1021/jm4018948 Staphylococcus haemolyticus 1

Data from ChEMBL 36 via Core Engine