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Compound Detail

CHEMBL49668

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Cc1cc(Cl)ccc1Cn1cnc2c(N(C)C)nc(C(F)(F)F)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49668
Phase Preclinical
Structure Type MOL
InChI Key RTTSYHOKJOELBY-UHFFFAOYSA-N
1
Targets
11
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

369.8
MW (Da)
3.92
ALogP
5
HBA
0
HBD
46.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15ClF3N5
MW 369.78
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.71

Activity Summary

IC50 11 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human rhinovirus sp.
CHEMBL612470
 IC50 6.92 5.4164 120.0 11

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human rhinovirus sp. IC50 = 120.0 nM 6.92 Antiviral activity against rhinoviral-1B serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 820.0 nM 6.09 Antiviral activity against rhinoviral-1A serotype in a plaque inhibition assay u... 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 = 2000.0 nM 5.7 Antiviral activity against rhinoviral 9 serotype in a plaque inhibition assay us... 2547069
Human rhinovirus sp. IC50 = 7800.0 nM 5.11 Antiviral activity against rhinoviral 12 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 9000.0 nM 5.05 Antiviral activity against rhinoviral 2 serotype in a plaque inhibition assay us... 2547069
Human rhinovirus sp. IC50 = 9000.0 nM 5.05 Antiviral activity against rhinoviral 14 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 9500.0 nM 5.02 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-18 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 10000.0 nM 5.0 Antiviral activity against rhinoviral-19 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 12000.0 nM 4.92 Antiviral activity against rhinoviral 31 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