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Compound Detail

CHEMBL4070725

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CC(C)(C)C1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(S)n32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4070725
Phase Preclinical
Structure Type MOL
InChI Key PPOYNLBIOQUTIK-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

410.6
MW (Da)
4.53
ALogP
7
HBA
1
HBD
52.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N4OS2
MW 410.57
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.81

Activity Summary

EC50 3 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.04 5.04 9100.0 1
rhinovirus B14
CHEMBL613759
 EC50 5.0 5.0 10100.0 1
rhinovirus A21
CHEMBL612371
 EC50 4.71 4.71 19400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 9100.0 nM 5.04 Antiviral activity against human rhinovirus 71 infected in human H1HeLa cells as... 28587824
rhinovirus B14 EC50 = 10100.0 nM 5.0 Antiviral activity against human rhinovirus 14 infected in human H1HeLa cells as... 28587824
rhinovirus A21 EC50 = 19400.0 nM 4.71 Antiviral activity against human rhinovirus 21 infected in human H1HeLa cells as... 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