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Compound Detail

CHEMBL333188

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Cc1nc(C)n2c1NC(SCc1ccccc1)NC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL333188
Phase Preclinical
Structure Type MOL
InChI Key CSTNBWHSEQTWKM-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

288.4
MW (Da)
2.70
ALogP
5
HBA
2
HBD
59.0
PSA (Ų)
0.91
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 C14H16N4OS
MW 288.38
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.91

Activity Summary

IC50 3 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.68 4.68 20900.0 1
MDCK
CHEMBL614068
 IC50 4.16 4.16 69900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 20900.0 nM 4.68 Inhibitory concentration against respiratory syncytial virus in HeLa cells 7658442
MDCK IC50 = 69900.0 nM 4.16 Inhibitory concentration against influenza virus A 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