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Compound Detail

CHEMBL326580

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CSc1ncnc2c(Cc3ccc(C)cc3)ncn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL326580
Phase Preclinical
Structure Type MOL
InChI Key CQYFSVIKKUEGLL-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

270.4
MW (Da)
2.75
ALogP
5
HBA
0
HBD
43.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N4S
MW 270.36
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.16

Activity Summary

IC50 3 meas. best 4.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDCK
CHEMBL614068
 IC50 4.83 4.48 14800.0 2
HeLa
CHEMBL399
 IC50 4.65 4.65 22200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDCK IC50 = 14800.0 nM 4.83 Inhibitory concentration against influenza virus A in MDCK cells 7658442
HeLa IC50 = 22200.0 nM 4.65 Inhibitory concentration against respiratory syncytial virus in HeLa cells 7658442
MDCK IC50 = 74000.0 nM 4.13 Inhibitory concentration against influenza virus B in MDCK cells 7658442

Literature References

PubMed DOI Target Context # Activities
7658442 10.1021/jm00018a015 MDCK 3
7658442 10.1021/jm00018a015 HeLa 2
7658442 10.1021/jm00018a015 Vero 2
7658442 10.1021/jm00018a015 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine