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Compound Detail

CHEMBL4786424

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Cc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCCc1cc(C(=O)N(C)C)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4786424
Phase Preclinical
Structure Type MOL
InChI Key HQFYPARSEXIDBV-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

438.4
MW (Da)
4.07
ALogP
7
HBA
0
HBD
94.5
PSA (Ų)
0.51
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 C20H21F3N4O4
MW 438.41
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.41

Activity Summary

IC50 6 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coxsackievirus B3
CHEMBL613554
 IC50 7.7 6.605 20.0 4
rhinovirus A2
CHEMBL612678
 IC50 6.92 6.92 120.0 1
rhinovirus B14
CHEMBL613759
 IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coxsackievirus B3 IC50 = 20.0 nM 7.7 Antiviral activity against wild type Coxsackievirus B3 97927 infected in human H... 31881489
Coxsackievirus B3 IC50 = 30.0 nM 7.52 Antiviral activity against pleconaril-resistant Coxsackievirus B3 97927 11207M/I... 31881489
rhinovirus A2 IC50 = 120.0 nM 6.92 Antiviral activity against Rhinovirus A2 infected in human HeLa cell line assess... 31881489
rhinovirus B14 IC50 = 120.0 nM 6.92 Antiviral activity against Rhinovirus B14 infected in human HeLa cell line asses... 31881489
Coxsackievirus B3 IC50 = 1010.0 nM 6.0 Antiviral activity against pleconaril-resistant Coxsackievirus B3 97927 11207T/I... 31881489
Coxsackievirus B3 IC50 = 6330.0 nM 5.2 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 4
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 B14 1

Data from ChEMBL 36 via Core Engine