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Compound Detail

CHEMBL332633

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Cc1ccc(CSC2NC(=O)n3cnc(CCCCCOCc4ccccc4)c3N2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL332633
Phase Preclinical
Structure Type MOL
InChI Key QUZMWOMLJYZSTF-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
5.32
ALogP
6
HBA
2
HBD
68.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N4O2S
MW 450.61
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.59

Activity Summary

IC50 3 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.58 5.58 2600.0 1
MDCK
CHEMBL614068
 IC50 5.28 5.28 5300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 2600.0 nM 5.58 Inhibitory concentration against respiratory syncytial virus in HeLa cells 7658442
MDCK IC50 = 5300.0 nM 5.28 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