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Compound Detail

CHEMBL4068049

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CCOC(=O)c1sc2cc(Oc3ccnc(C(=O)NC)c3)ccc2c1CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4068049
Phase Preclinical
Structure Type MOL
InChI Key DSMQKNHKYLMYCK-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
4.19
ALogP
6
HBA
1
HBD
77.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N2O4S
MW 384.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.17

Activity Summary

EC50 3 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
rhinovirus A21
CHEMBL612371
 EC50 6.68 6.68 210.0 1
Unchecked
CHEMBL612545
 EC50 5.89 5.89 1300.0 1
rhinovirus B14
CHEMBL613759
 EC50 4.87 4.87 13500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
rhinovirus A21 EC50 = 210.0 nM 6.68 Antiviral activity against Human rhinovirus A21 infected in human H1HeLa cells a... 28581749
Unchecked EC50 = 1300.0 nM 5.89 Antiviral activity against Human rhinovirus A71 infected in human H1HeLa cells a... 28581749
rhinovirus B14 EC50 = 13500.0 nM 4.87 Antiviral activity against Human rhinovirus B14 infected in human H1HeLa cells a... 28581749

Literature References

PubMed DOI Target Context # Activities
28581749 10.1021/acs.jmedchem.7b00175 Unchecked 4
28581749 10.1021/acs.jmedchem.7b00175 rhinovirus B14 1
28581749 10.1021/acs.jmedchem.7b00175 rhinovirus A21 1
28581749 10.1021/acs.jmedchem.7b00175 H1-HeLa 1
28581749 10.1021/acs.jmedchem.7b00175 Poliovirus 3 1
28581749 10.1021/acs.jmedchem.7b00175 HeLa 1

Data from ChEMBL 36 via Core Engine