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Compound Detail

CHEMBL298184

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COc1ccc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL298184
Phase Preclinical
Structure Type MOL
InChI Key MDUIGRQLYRDVOI-UHFFFAOYSA-N
1
Targets
10
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.28
ALogP
6
HBA
0
HBD
56.1
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 C17H18F3N5O
MW 365.36
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.40

Activity Summary

IC50 10 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human rhinovirus sp.
CHEMBL612470
 IC50 6.7 5.488 200.0 10

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human rhinovirus sp. IC50 = 200.0 nM 6.7 Antiviral activity against rhinoviral-1B serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 1300.0 nM 5.89 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 = 2600.0 nM 5.58 Antiviral activity against rhinoviral-1A serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 4100.0 nM 5.39 Antiviral activity against rhinoviral 12 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 5500.0 nM 5.26 Antiviral activity against rhinoviral 4 serotype in a plaque inhibition assay us... 2547069
Human rhinovirus sp. IC50 = 7500.0 nM 5.12 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 2 serotype in a plaque inhibition assay us... 2547069
Human rhinovirus sp. IC50 = 8600.0 nM 5.07 Antiviral activity against rhinoviral-19 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 9000.0 nM 5.05 Antiviral activity against rhinoviral 15 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 1

Data from ChEMBL 36 via Core Engine