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Compound Detail

CHEMBL4790067

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CN(C)C(=O)c1cc(CCCOc2ccc(-c3noc(C(F)(F)F)n3)cc2[N+](=O)[O-])on1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4790067
Phase Preclinical
Structure Type MOL
InChI Key SITYCNMMAWHWKR-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

455.4
MW (Da)
3.37
ALogP
9
HBA
0
HBD
137.6
PSA (Ų)
0.28
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16F3N5O6
MW 455.35
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.82

Activity Summary

IC50 8 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coxsackievirus B3
CHEMBL613554
 IC50 9.0 7.202 1.0 5
rhinovirus B14
CHEMBL613759
 IC50 6.55 6.55 280.0 1
rhinovirus A2
CHEMBL612678
 IC50 6.17 6.17 670.0 1
rhinovirus B5
CHEMBL612467
 IC50 5.12 5.12 7630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coxsackievirus B3 IC50 = 1.0 nM 9.0 Antiviral activity against pleconaril-resistant Coxsackievirus B3 97927 11207M/I... 31881489
Coxsackievirus B3 IC50 = 3.0 nM 8.52 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 11207T/I... 31881489
rhinovirus B14 IC50 = 280.0 nM 6.55 Antiviral activity against Rhinovirus B14 infected in human HeLa cell line asses... 31881489
rhinovirus A2 IC50 = 670.0 nM 6.17 Antiviral activity against Rhinovirus A2 infected in human HeLa cell line assess... 31881489
Coxsackievirus B3 IC50 = 1660.0 nM 5.78 Antiviral activity against Coxsackievirus B3 Nancy infected in human HeLa cell l... 31881489
Coxsackievirus B3 IC50 = 6460.0 nM 5.19 Antiviral activity against pleconaril-resistant Coxsackievirus B3 97927 11207K/I... 31881489
rhinovirus B5 IC50 = 7630.0 nM 5.12 Antiviral activity against Rhinovirus B5 infected in human HeLa cell line assess... 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