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Compound Detail

CHEMBL4059872

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CC(C)(C)C1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nncn32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4059872
Phase Preclinical
Structure Type MOL
InChI Key AAUQSFNQRGPDSV-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
4.25
ALogP
6
HBA
0
HBD
52.2
PSA (Ų)
0.50
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 C21H22N4OS
MW 378.50
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.74

Activity Summary

EC50 9 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.8 5.72 1600.0 2
rhinovirus B14
CHEMBL613759
 EC50 5.77 5.535 1700.0 2
Poliovirus 3
CHEMBL613557
 EC50 5.71 5.71 1950.0 1
rhinovirus A21
CHEMBL612371
 EC50 5.6 5.445 2500.0 2
Coxsackievirus B3
CHEMBL613554
 EC50 5.06 5.06 8650.0 1
Coxsackievirus B1
CHEMBL612677
 EC50 5.05 5.05 8850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1600.0 nM 5.8 Antiviral activity against human rhinovirus 71 infected in human H1HeLa cells as... 28587824
rhinovirus B14 EC50 = 1700.0 nM 5.77 Antiviral activity against human rhinovirus 14 infected in human H1HeLa cells as... 28587824
Poliovirus 3 EC50 = 1950.0 nM 5.71 Antiviral activity against human poliovirus 3 infected in human HeLa cells asses... 28587824
Unchecked EC50 = 2300.0 nM 5.64 Antiviral activity against Human rhinovirus A71 infected in human H1-HeLa cells ... 35292344
rhinovirus A21 EC50 = 2500.0 nM 5.6 Antiviral activity against human rhinovirus 21 infected in human H1HeLa cells as... 28587824
rhinovirus B14 EC50 = 5000.0 nM 5.3 Antiviral activity against Human rhinovirus B14 infected in human H1-HeLa cells ... 35292344
rhinovirus A21 EC50 = 5100.0 nM 5.29 Antiviral activity against Human rhinovirus A21 infected in human H1-HeLa cells ... 35292344
Coxsackievirus B3 EC50 = 8650.0 nM 5.06 Antiviral activity against human coxsackievirus B3 infected in human HeLa cells ... 28587824
Coxsackievirus B1 EC50 = 8850.0 nM 5.05 Antiviral activity against human coxsackievirus B1 infected in human HeLa cells ... 28587824

Literature References

PubMed DOI Target Context # Activities
28587824 10.1016/j.bmcl.2017.05.030 Unchecked 4
35292344 10.1016/j.bmcl.2022.128673 ADMET 3
28587824 10.1016/j.bmcl.2017.05.030 Liver 2
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
35292344 10.1016/j.bmcl.2022.128673 rhinovirus B14 1
35292344 10.1016/j.bmcl.2022.128673 rhinovirus A21 1
35292344 10.1016/j.bmcl.2022.128673 Unchecked 1
35292344 10.1016/j.bmcl.2022.128673 H1-HeLa 1

Data from ChEMBL 36 via Core Engine