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Compound Detail

CHEMBL48312

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CSc1ccc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL48312
Phase Preclinical
Structure Type MOL
InChI Key OJHVEEBFYMZRRX-UHFFFAOYSA-N
1
Targets
15
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
3.68
ALogP
6
HBA
0
HBD
46.8
PSA (Ų)
0.66
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 C16H16F3N5S
MW 367.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.61

Activity Summary

IC50 15 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human rhinovirus sp.
CHEMBL612470
 IC50 7.16 5.5667 70.0 15

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human rhinovirus sp. IC50 = 70.0 nM 7.16 Antiviral activity against rhinoviral-1B serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 570.0 nM 6.24 Antiviral activity against rhinoviral-1A serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 810.0 nM 6.09 Antiviral activity against rhinoviral 16 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 1000.0 nM 6.0 Antiviral activity against rhinoviral 9 serotype in a plaque inhibition assay us... 2547069
Human rhinovirus sp. IC50 = 2500.0 nM 5.6 Antiviral activity against rhinoviral 19 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 2600.0 nM 5.58 Antiviral activity against rhinoviral 29 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 = 4500.0 nM 5.35 Antiviral activity against rhinoviral 2 serotype in a plaque inhibition assay us... 2547069
Human rhinovirus sp. IC50 = 4500.0 nM 5.35 Antiviral activity against rhinoviral 15 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 5200.0 nM 5.28 Antiviral activity against rhinoviral 12 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 7200.0 nM 5.14 Antiviral activity against rhinoviral 8 serotype in a plaque inhibition assay us... 2547069
Human rhinovirus sp. IC50 = 7600.0 nM 5.12 Antiviral activity against rhinoviral 14 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 7900.0 nM 5.1 Antiviral activity against rhinoviral 30 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 8600.0 nM 5.07 Antiviral activity against rhinoviral 31 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 10000.0 nM 5.0 Antiviral activity against rhinoviral 18 serotype in a plaque inhibition assay u... 2547069

Literature References

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

Data from ChEMBL 36 via Core Engine