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Compound Detail

CHEMBL4786215

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Cc1cc(-c2noc(C(F)(F)F)n2)ccc1OCCCc1cc(C(=O)N(C)C)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4786215
Phase Preclinical
Structure Type MOL
InChI Key ZDMWUMVBMYLHFC-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
7
PK Parameters
8
Publications
0
Known Names

Molecular Properties

424.4
MW (Da)
3.77
ALogP
7
HBA
0
HBD
94.5
PSA (Ų)
0.53
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 C19H19F3N4O4
MW 424.38
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.64

Activity Summary

IC50 8 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coxsackievirus B3
CHEMBL613554
 IC50 8.0 6.916 10.0 5
rhinovirus B14
CHEMBL613759
 IC50 7.05 7.05 90.0 1
rhinovirus A2
CHEMBL612678
 IC50 6.07 6.07 860.0 1
rhinovirus B5
CHEMBL612467
 IC50 5.28 5.28 5250.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3015.5 ng.hr.mL-1 Mus musculus
CL 0.66 /hr Mus musculus
Cmax 4031.76 nM Mus musculus
MRT 2.15 hr Mus musculus
T1/2 1.58 hr Mus musculus
Tmax 0.5 hr Mus musculus
Vd 1.52 l Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coxsackievirus B3 IC50 = 10.0 nM 8.0 Antiviral activity against pleconaril-resistant Coxsackievirus B3 97927 11207M/I... 31881489
Coxsackievirus B3 IC50 = 10.0 nM 8.0 Antiviral activity against pleconaril-resistant Coxsackievirus B3 97927 11207T/I... 31881489
Coxsackievirus B3 IC50 = 20.0 nM 7.7 Antiviral activity against wild type Coxsackievirus B3 97927 infected in human H... 31881489
rhinovirus B14 IC50 = 90.0 nM 7.05 Antiviral activity against Rhinovirus B14 infected in human HeLa cell line asses... 31881489
rhinovirus A2 IC50 = 860.0 nM 6.07 Antiviral activity against Rhinovirus A2 infected in human HeLa cell line assess... 31881489
Coxsackievirus B3 IC50 = 2760.0 nM 5.56 Antiviral activity against Coxsackievirus B3 Nancy infected in human HeLa cell l... 31881489
Coxsackievirus B3 IC50 = 4790.0 nM 5.32 Antiviral activity against pleconaril-resistant Coxsackievirus B3 97927 11207K/I... 31881489
rhinovirus B5 IC50 = 5250.0 nM 5.28 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 ADMET 10
31881489 10.1016/j.ejmech.2019.112007 Unchecked 8
31881489 10.1016/j.ejmech.2019.112007 Coxsackievirus B3 5
31881489 10.1016/j.ejmech.2019.112007 Cytochrome P450 3A4 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