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Compound Detail

CHEMBL4062556

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CC(C)(C)C1CCc2c(sc3c2c(=O)n(-c2ccc(Br)cc2)c2nncn32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4062556
Phase Preclinical
Structure Type MOL
InChI Key OWXGWGMHJIVJPT-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

457.4
MW (Da)
5.01
ALogP
6
HBA
0
HBD
52.2
PSA (Ų)
0.40
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21BrN4OS
MW 457.40
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.76

Activity Summary

EC50 3 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
rhinovirus B14
CHEMBL613759
 EC50 5.7 5.7 2000.0 1
Unchecked
CHEMBL612545
 EC50 5.64 5.64 2300.0 1
Poliovirus 3
CHEMBL613557
 EC50 4.9 4.9 12570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
rhinovirus B14 EC50 = 2000.0 nM 5.7 Antiviral activity against human rhinovirus 14 infected in human H1HeLa cells as... 28587824
Unchecked EC50 = 2300.0 nM 5.64 Antiviral activity against human rhinovirus 71 infected in human H1HeLa cells as... 28587824
Poliovirus 3 EC50 = 12570.0 nM 4.9 Antiviral activity against human poliovirus 3 infected in human HeLa cells asses... 28587824

Literature References

PubMed DOI Target Context # Activities
28587824 10.1016/j.bmcl.2017.05.030 HeLa 1
28587824 10.1016/j.bmcl.2017.05.030 Coxsackievirus B1 1
28587824 10.1016/j.bmcl.2017.05.030 Coxsackievirus B3 1
28587824 10.1016/j.bmcl.2017.05.030 Poliovirus 3 1
28587824 10.1016/j.bmcl.2017.05.030 H1-HeLa 1
28587824 10.1016/j.bmcl.2017.05.030 rhinovirus B14 1
28587824 10.1016/j.bmcl.2017.05.030 rhinovirus A21 1
28587824 10.1016/j.bmcl.2017.05.030 Unchecked 1

Data from ChEMBL 36 via Core Engine