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Compound Detail

CHEMBL4794667

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CN(C)C(=O)c1cc(CCCOc2ccc(-c3noc(C(F)(F)F)n3)cn2)on1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4794667
Phase Preclinical
Structure Type MOL
InChI Key ZEKDAHUVYPJVBS-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

411.3
MW (Da)
2.85
ALogP
8
HBA
0
HBD
107.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16F3N5O4
MW 411.34
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.96

Activity Summary

IC50 8 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
rhinovirus B14
CHEMBL613759
 IC50 6.92 6.92 120.0 1
rhinovirus B5
CHEMBL612467
 IC50 5.37 5.37 4280.0 1
rhinovirus A2
CHEMBL612678
 IC50 5.23 5.23 5830.0 1
Coxsackievirus B3
CHEMBL613554
 IC50 5.23 4.904 5930.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
rhinovirus B14 IC50 = 120.0 nM 6.92 Antiviral activity against Rhinovirus B14 infected in human HeLa cell line asses... 31881489
rhinovirus B5 IC50 = 4280.0 nM 5.37 Antiviral activity against Rhinovirus B5 infected in human HeLa cell line assess... 31881489
Coxsackievirus B3 IC50 = 5930.0 nM 5.23 Antiviral activity against pleconaril-resistant Coxsackievirus B3 97927 11207M/I... 31881489
rhinovirus A2 IC50 = 5830.0 nM 5.23 Antiviral activity against Rhinovirus A2 infected in human HeLa cell line assess... 31881489
Coxsackievirus B3 IC50 = 5950.0 nM 5.22 Antiviral activity against wild type Coxsackievirus B3 97927 infected in human H... 31881489
Coxsackievirus B3 IC50 = 17380.0 nM 4.76 Antiviral activity against pleconaril-resistant Coxsackievirus B3 97927 11207T/I... 31881489
Coxsackievirus B3 IC50 = 22010.0 nM 4.66 Antiviral activity against pleconaril-resistant Coxsackievirus B3 97927 11207K/I... 31881489
Coxsackievirus B3 IC50 = 22170.0 nM 4.65 Antiviral activity against Coxsackievirus B3 Nancy infected in human HeLa cell l... 31881489

Literature References

PubMed DOI Target Context # Activities
31881489 10.1016/j.ejmech.2019.112007 Coxsackievirus B3 5
31881489 10.1016/j.ejmech.2019.112007 HeLa 1
31881489 10.1016/j.ejmech.2019.112007 rhinovirus A2 1
31881489 10.1016/j.ejmech.2019.112007 rhinovirus B5 1
31881489 10.1016/j.ejmech.2019.112007 rhinovirus B14 1

Data from ChEMBL 36 via Core Engine