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Compound Detail

CHEMBL49452

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CC(C)Oc1ccc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49452
Phase Preclinical
Structure Type MOL
InChI Key ONKOFVASMCQJJO-UHFFFAOYSA-N
1
Targets
14
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
3.75
ALogP
6
HBA
0
HBD
56.1
PSA (Ų)
0.68
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 C18H20F3N5O
MW 379.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.43

Activity Summary

IC50 14 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human rhinovirus sp.
CHEMBL612470
 IC50 6.0 5.3679 1000.0 14

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human rhinovirus sp. IC50 = 1000.0 nM 6.0 Antiviral activity against rhinoviral-1B serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 1500.0 nM 5.82 Antiviral activity against rhinoviral 9 serotype in a plaque inhibition assay us... 2547069
Human rhinovirus sp. IC50 = 2100.0 nM 5.68 Antiviral activity against rhinoviral 16 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 2500.0 nM 5.6 Antiviral activity against rhinoviral 29 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 2800.0 nM 5.55 Antiviral activity against rhinoviral-1A serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 3700.0 nM 5.43 Antiviral activity against rhinoviral 4 serotype in a plaque inhibition assay us... 2547069
Human rhinovirus sp. IC50 = 4200.0 nM 5.38 Antiviral activity against rhinoviral 31 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 5200.0 nM 5.28 Antiviral activity against rhinoviral 2 serotype in a plaque inhibition assay us... 2547069
Human rhinovirus sp. IC50 = 6600.0 nM 5.18 Antiviral activity against rhinoviral 30 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 6800.0 nM 5.17 Antiviral activity against rhinoviral 18 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 8000.0 nM 5.1 Antiviral activity against rhinoviral 3 serotype in a plaque inhibition assay us... 2547069
Human rhinovirus sp. IC50 = 10000.0 nM 5.0 Antiviral activity against rhinoviral 8 serotype in a plaque inhibition assay us... 2547069
Human rhinovirus sp. IC50 = 10000.0 nM 5.0 Antiviral activity against rhinoviral 12 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 11000.0 nM 4.96 Antiviral activity against rhinoviral 5 serotype in a plaque inhibition assay us... 2547069

Literature References

PubMed DOI Target Context # Activities
2547069 10.1021/jm00128a016 Human rhinovirus sp. 19

Data from ChEMBL 36 via Core Engine