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Compound Detail

CHEMBL119238

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Cc1ccc(CSC2NC(=O)n3c(C)nc(C)c3N2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL119238
Phase Preclinical
Structure Type MOL
InChI Key SDWCBPIJMCCYIO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

302.4
MW (Da)
3.01
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 C15H18N4OS
MW 302.40
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.97

Activity Summary

IC50 2 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.8 4.8 15700.0 1
MDCK
CHEMBL614068
 IC50 4.18 4.18 65600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 15700.0 nM 4.8 Inhibitory concentration against respiratory syncytial virus in HeLa cells 7658442
MDCK IC50 = 65600.0 nM 4.18 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