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Compound Detail

CHEMBL49821

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CN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49821
Phase Preclinical
Structure Type MOL
InChI Key BCIOEAMXWLALQT-UHFFFAOYSA-N
1
Targets
12
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

339.3
MW (Da)
3.10
ALogP
5
HBA
0
HBD
46.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13F4N5
MW 339.30
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.60

Activity Summary

IC50 12 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human rhinovirus sp.
CHEMBL612470
 IC50 7.3 5.5392 50.0 12

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human rhinovirus sp. IC50 = 50.0 nM 7.3 Antiviral activity against rhinoviral-1B serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 870.0 nM 6.06 Antiviral activity against rhinoviral 9 serotype in a plaque inhibition assay us... 2547069
Human rhinovirus sp. IC50 = 1300.0 nM 5.89 Antiviral activity against rhinoviral-1A serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 1300.0 nM 5.89 Antiviral activity against rhinoviral 16 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 3800.0 nM 5.42 Antiviral activity against rhinoviral 4 serotype in a plaque inhibition assay us... 2547069
Human rhinovirus sp. IC50 = 4000.0 nM 5.4 Antiviral activity against rhinoviral 29 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 7100.0 nM 5.15 Antiviral activity against rhinoviral 14 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 8000.0 nM 5.1 Antiviral activity against rhinoviral 8 serotype in a plaque inhibition assay us... 2547069
Human rhinovirus sp. IC50 = 8000.0 nM 5.1 Antiviral activity against rhinoviral 12 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 8700.0 nM 5.06 Antiviral activity against rhinoviral 15 serotype in a plaque inhibition assay u... 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 = 9000.0 nM 5.05 Antiviral activity against rhinoviral 30 serotype in a plaque inhibition assay u... 2547069

Literature References

PubMed DOI Target Context # Activities
2547069 10.1021/jm00128a016 Human rhinovirus sp. 18
2547069 10.1021/jm00128a016 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine