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Compound Detail

CHEMBL301581

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CN(C)c1ccc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301581
Phase Preclinical
Structure Type MOL
InChI Key BAAKRNXDXDRKHT-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
3.03
ALogP
6
HBA
0
HBD
50.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19F3N6
MW 364.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.40

Activity Summary

IC50 10 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human rhinovirus sp.
CHEMBL612470
 IC50 6.54 5.4967 290.0 9
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.48 4.48 33000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human rhinovirus sp. IC50 = 290.0 nM 6.54 Antiviral activity against rhinoviral-1B serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 1200.0 nM 5.92 Antiviral activity against rhinoviral-1A serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 1900.0 nM 5.72 Antiviral activity against rhinoviral 16 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 4000.0 nM 5.4 Antiviral activity against rhinoviral 12 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 4600.0 nM 5.34 Antiviral activity against rhinoviral 9 serotype in a plaque inhibition assay us... 2547069
Human rhinovirus sp. IC50 = 4700.0 nM 5.33 Antiviral activity against rhinoviral 29 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 6100.0 nM 5.21 Antiviral activity against rhinoviral 4 serotype in a plaque inhibition assay us... 2547069
Human rhinovirus sp. IC50 = 8900.0 nM 5.05 Antiviral activity against rhinoviral 18 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 11000.0 nM 4.96 Antiviral activity against rhinoviral 2 serotype in a plaque inhibition assay us... 2547069
NON-PROTEIN TARGET IC50 = 33000.0 nM 4.48 Percent inhibitory activity at 8 uM against rhinoviral 3 serotype in a plaque in... 2547069

Literature References

PubMed DOI Target Context # Activities
2547069 10.1021/jm00128a016 Human rhinovirus sp. 17
2547069 10.1021/jm00128a016 NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine