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Compound Detail

CHEMBL4786235

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Cc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCCc1cc(-c2ccccc2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4786235
Phase Preclinical
Structure Type MOL
InChI Key QVODEGYORFICRU-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

443.4
MW (Da)
6.04
ALogP
6
HBA
0
HBD
74.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20F3N3O3
MW 443.43
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.18

Activity Summary

IC50 5 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coxsackievirus B3
CHEMBL613554
 IC50 6.85 6.39 140.0 3
rhinovirus B14
CHEMBL613759
 IC50 6.28 6.28 530.0 1
rhinovirus A2
CHEMBL612678
 IC50 6.12 6.12 760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coxsackievirus B3 IC50 = 140.0 nM 6.85 Antiviral activity against wild type Coxsackievirus B3 97927 infected in human H... 31881489
Coxsackievirus B3 IC50 = 280.0 nM 6.55 Antiviral activity against pleconaril-resistant Coxsackievirus B3 97927 11207M/I... 31881489
rhinovirus B14 IC50 = 530.0 nM 6.28 Antiviral activity against Rhinovirus B14 infected in human HeLa cell line asses... 31881489
rhinovirus A2 IC50 = 760.0 nM 6.12 Antiviral activity against Rhinovirus A2 infected in human HeLa cell line assess... 31881489
Coxsackievirus B3 IC50 = 1690.0 nM 5.77 Antiviral activity against pleconaril-resistant Coxsackievirus B3 97927 11207T/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 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