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Compound Detail

CHEMBL49403

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CN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1ccc(Cl)c(NC=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49403
Phase Preclinical
Structure Type MOL
InChI Key WKNVWMZIINBICI-UHFFFAOYSA-N
1
Targets
11
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

398.8
MW (Da)
3.18
ALogP
6
HBA
1
HBD
75.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14ClF3N6O
MW 398.78
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.48

Activity Summary

IC50 11 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human rhinovirus sp.
CHEMBL612470
 IC50 6.25 5.3509 560.0 11

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human rhinovirus sp. IC50 = 560.0 nM 6.25 Antiviral activity against rhinoviral-1B serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 1800.0 nM 5.75 Antiviral activity against rhinoviral 9 serotype in a plaque inhibition assay us... 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 = 5000.0 nM 5.3 Antiviral activity against rhinoviral 12 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 6300.0 nM 5.2 Antiviral activity against rhinoviral 29 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 6500.0 nM 5.19 Antiviral activity against rhinoviral 30 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 6700.0 nM 5.17 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-1A serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 8000.0 nM 5.1 Antiviral activity against rhinoviral 31 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 8700.0 nM 5.06 Antiviral activity against rhinoviral-18 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 9600.0 nM 5.02 Antiviral activity against rhinoviral 14 serotype in a plaque inhibition assay u... 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