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Compound Detail

CHEMBL332928

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Cc1ccc(CSC2NC(=O)n3cnc(Cc4ccc(C)cc4)c3N2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL332928
Phase Preclinical
Structure Type MOL
InChI Key DYCMWRCGBVHPRC-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
4.29
ALogP
5
HBA
2
HBD
59.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N4OS
MW 378.50
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.53

Activity Summary

IC50 3 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.85 5.85 1400.0 1
MDCK
CHEMBL614068
 IC50 5.39 4.84 4100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 1400.0 nM 5.85 Inhibitory concentration against respiratory syncytial virus in HeLa cells 7658442
MDCK IC50 = 4100.0 nM 5.39 Inhibitory concentration against influenza virus A in MDCK cells 7658442
MDCK IC50 = 51900.0 nM 4.29 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