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Compound Detail

CHEMBL4061491

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CC(C)(C)C1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c2nncn32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4061491
Phase Preclinical
Structure Type MOL
InChI Key PPHWHBOEIJYHID-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

412.9
MW (Da)
4.90
ALogP
6
HBA
0
HBD
52.2
PSA (Ų)
0.45
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 C21H21ClN4OS
MW 412.95
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -2.01

Activity Summary

EC50 4 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
rhinovirus B14
CHEMBL613759
 EC50 5.68 5.68 2100.0 1
Unchecked
CHEMBL612545
 EC50 5.42 5.42 3800.0 1
Poliovirus 3
CHEMBL613557
 EC50 5.02 5.02 9630.0 1
Coxsackievirus B1
CHEMBL612677
 EC50 4.75 4.75 17810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
rhinovirus B14 EC50 = 2100.0 nM 5.68 Antiviral activity against human rhinovirus 14 infected in human H1HeLa cells as... 28587824
Unchecked EC50 = 3800.0 nM 5.42 Antiviral activity against human rhinovirus 71 infected in human H1HeLa cells as... 28587824
Poliovirus 3 EC50 = 9630.0 nM 5.02 Antiviral activity against human poliovirus 3 infected in human HeLa cells asses... 28587824
Coxsackievirus B1 EC50 = 17810.0 nM 4.75 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 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