Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL296696

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C1N(CCCCCCOc2ccc(C(F)(F)F)cc2)CCN1c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL296696
Phase Preclinical
Structure Type MOL
InChI Key XNGOAZGWDNVBTB-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

407.4
MW (Da)
4.98
ALogP
3
HBA
0
HBD
45.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24F3N3O2
MW 407.44
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.46

Activity Summary

IC50 11 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coxsackievirus
CHEMBL613750
 IC50 6.33 5.555 470.0 4
Enterovirus
CHEMBL613749
 IC50 6.29 5.8417 510.0 6
Enterovirus A71
CHEMBL612436
 IC50 6.24 6.24 580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coxsackievirus IC50 = 470.0 nM 6.33 Inhibition concentration against coxsackie virus A24 11931618
Enterovirus IC50 = 510.0 nM 6.29 Inhibition concentration against EV-71 (2086) genotype C 11931618
Enterovirus A71 IC50 = 580.0 nM 6.24 Inhibition concentration against EV-71 11931618
Enterovirus IC50 = 750.0 nM 6.12 Inhibition concentration against EV-71 (1743) genotype B 11931618
Enterovirus IC50 = 1350.0 nM 5.87 Inhibition concentration against EV-71 (2231) genotype C 11931618
Enterovirus IC50 = 1370.0 nM 5.86 Inhibition concentration against EV-71 (BrCR) genotype A 11931618
Coxsackievirus IC50 = 1440.0 nM 5.84 Inhibition concentration against coxsackie virus A9 11931618
Enterovirus IC50 = 2610.0 nM 5.58 Inhibition concentration against echovirus 9 11931618
Enterovirus IC50 = 4670.0 nM 5.33 Inhibition Concentration against enterovirus 68 11931618
Coxsackievirus IC50 = 5600.0 nM 5.25 Inhibition concentration against coxsackie virus B1 11931618
Coxsackievirus IC50 = 15710.0 nM 4.8 Inhibition concentration against coxsackie virus A10 11931618

Literature References

PubMed DOI Target Context # Activities
11931618 10.1021/jm010536a Coxsackievirus 10
11931618 10.1021/jm010536a Enterovirus 9
11931618 10.1021/jm010536a Unchecked 3
11931618 10.1021/jm010536a ADMET 2
11931618 10.1021/jm010536a unidentified influenza virus 2
11931618 10.1021/jm010536a Enterovirus A71 1
11931618 10.1021/jm010536a NON-PROTEIN TARGET 1
11931618 10.1021/jm010536a Human alphaherpesvirus 2 1

Data from ChEMBL 36 via Core Engine