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Compound Detail

CHEMBL48774

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Cc1cc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL48774
Phase Preclinical
Structure Type MOL
InChI Key HPXNDQJLHQZHPZ-UHFFFAOYSA-N
1
Targets
13
Activities
1
Assay Types
0
PK Parameters
2
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 -1.75

Activity Summary

IC50 13 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human rhinovirus sp.
CHEMBL612470
 IC50 6.92 5.5046 120.0 13

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 = 840.0 nM 6.08 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 = 1400.0 nM 5.85 Antiviral activity against rhinoviral-1A serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 3300.0 nM 5.48 Antiviral activity against rhinoviral 12 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 = 6100.0 nM 5.21 Antiviral activity against rhinoviral 15 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 6300.0 nM 5.2 Antiviral activity against rhinoviral 21 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 7000.0 nM 5.16 Antiviral activity against rhinoviral 29 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 7600.0 nM 5.12 Antiviral activity against rhinoviral 4 serotype in a plaque inhibition assay us... 2547069
Human rhinovirus sp. IC50 = 7700.0 nM 5.11 Antiviral activity against rhinoviral-19 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 8000.0 nM 5.1 Antiviral activity against rhinoviral 14 serotype in a plaque inhibition assay u... 2547069
Human rhinovirus sp. IC50 = 9000.0 nM 5.05 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. 18
2547069 10.1021/jm00128a016 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine