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Compound Detail

CHEMBL299993

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

Basic Information

ChEMBL ID CHEMBL299993
Phase Preclinical
Structure Type MOL
InChI Key FNMASYRZGUFGQT-UHFFFAOYSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
2.36
ALogP
7
HBA
0
HBD
81.0
PSA (Ų)
0.67
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 C16H16F3N5O2S
MW 399.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.62

Activity Summary

IC50 12 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human rhinovirus sp.
CHEMBL612470
 IC50 6.3 5.418 500.0 10
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.43 5.405 3700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human rhinovirus sp. IC50 = 500.0 nM 6.3 Antiviral activity against rhinoviral-1B serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 2300.0 nM 5.64 Antiviral activity against rhinoviral-1A serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 2300.0 nM 5.64 Antiviral activity against rhinoviral 16 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 3000.0 nM 5.52 Antiviral activity against rhinoviral 29 serotype in a plaque inhibition assay u... 2547069
NON-PROTEIN TARGET IC50 = 3700.0 nM 5.43 Antiviral activity against rhinoviral 9 serotype in a plaque inhibition assay us... 2547069
NON-PROTEIN TARGET IC50 = 4200.0 nM 5.38 Antiviral activity against rhinoviral 13 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 4300.0 nM 5.37 Antiviral activity against rhinoviral 31 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 4700.0 nM 5.33 Antiviral activity against rhinoviral 3 serotype in a plaque inhibition assay us... 2547069
Human rhinovirus sp. IC50 = 6000.0 nM 5.22 Antiviral activity against rhinoviral 12 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 8800.0 nM 5.06 Antiviral activity against rhinoviral 4 serotype in a plaque inhibition assay us... 2547069
Human rhinovirus sp. IC50 = 9000.0 nM 5.05 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 21 serotype in a plaque inhibition assay u... 2547069

Literature References

PubMed DOI Target Context # Activities
2547069 10.1021/jm00128a016 Human rhinovirus sp. 14
2547069 10.1021/jm00128a016 NON-PROTEIN TARGET 5

Data from ChEMBL 36 via Core Engine