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Compound Detail

CHEMBL4799461

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CN(C)C(=O)c1cc(CCCOc2ccc(-c3noc(C(F)(F)F)n3)cc2C(F)(F)F)on1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4799461
Phase Preclinical
Structure Type MOL
InChI Key MWBXXFIYSSMCGM-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

478.4
MW (Da)
4.48
ALogP
7
HBA
0
HBD
94.5
PSA (Ų)
0.37
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 C19H16F6N4O4
MW 478.35
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.46

Activity Summary

IC50 7 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coxsackievirus B3
CHEMBL613554
 IC50 6.8 6.132 160.0 5
rhinovirus A2
CHEMBL612678
 IC50 6.5 6.5 320.0 1
rhinovirus B14
CHEMBL613759
 IC50 5.17 5.17 6760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coxsackievirus B3 IC50 = 160.0 nM 6.8 Antiviral activity against wild type Coxsackievirus B3 97927 infected in human H... 31881489
Coxsackievirus B3 IC50 = 160.0 nM 6.8 Antiviral activity against pleconaril-resistant Coxsackievirus B3 97927 11207M/I... 31881489
rhinovirus A2 IC50 = 320.0 nM 6.5 Antiviral activity against Rhinovirus A2 infected in human HeLa cell line assess... 31881489
Coxsackievirus B3 IC50 = 540.0 nM 6.27 Antiviral activity against pleconaril-resistant Coxsackievirus B3 97927 11207T/I... 31881489
Coxsackievirus B3 IC50 = 2240.0 nM 5.65 Antiviral activity against Coxsackievirus B3 Nancy infected in human HeLa cell l... 31881489
rhinovirus B14 IC50 = 6760.0 nM 5.17 Antiviral activity against Rhinovirus B14 infected in human HeLa cell line asses... 31881489
Coxsackievirus B3 IC50 = 7180.0 nM 5.14 Antiviral activity against pleconaril-resistant Coxsackievirus B3 97927 11207K/I... 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 ADMET 2
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