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Compound Detail

CHEMBL4435674

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CC(C)(C)N1CCC(NC(=O)c2ccc(C(F)(F)F)cc2Cl)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4435674
Phase Preclinical
Structure Type MOL
InChI Key SLXIKWBDOABMIE-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
21
PK Parameters
6
Publications
0
Known Names

Molecular Properties

362.8
MW (Da)
4.35
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H22ClF3N2O
MW 362.82
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.86

Activity Summary

EC50 4 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Influenza A virus
CHEMBL613740
 EC50 7.31 7.06 49.0 3
H5N1 subtype
CHEMBL613845
 EC50 6.62 6.62 240.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3282.0 ng.hr/g Mus musculus
AUC 66400.0 ng.hr/g Mus musculus
AUC 3400.0 ng.hr/g Mus musculus
AUC 23705.0 ng.hr/g Mus musculus
AUC 292000.0 ng.hr/g Mus musculus
Cmax 1136.0 ng/g Mus musculus
Cmax 24900.0 ng/g Mus musculus
Cmax 846.0 ng/g Mus musculus
Cmax 7641.0 ng/g Mus musculus
Cmax 70400.0 ng/g Mus musculus
F 145.0 % Mus musculus
T1/2 1.53 hr Mus musculus
T1/2 2.47 hr Mus musculus
T1/2 8.84 hr Mus musculus
T1/2 2.16 hr Mus musculus
T1/2 2.58 hr Mus musculus
Tmax 0.5 hr Mus musculus
Tmax 0.25 hr Mus musculus
Tmax 0.03 hr Mus musculus
Tmax 0.5 hr Mus musculus
Tmax 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza A virus EC50 = 49.0 nM 7.31 Antiviral activity against Influenza A virus (A/Puerto Rico/8/1934(H1N1)) infect... 32069052
Influenza A virus EC50 = 72.0 nM 7.14 Antiviral activity against Influenza A virus (A/Puerto Rico/8/1934(H1N1)) infect... 32069052
Influenza A virus EC50 = 187.0 nM 6.73 Antiviral activity against Influenza A virus (A/Puerto Rico/8/1934(H1N1)) infect... 32069052
H5N1 subtype EC50 = 240.0 nM 6.62 Antiviral activity against pseudotyped Influenza A virus H5N1 (Goose/Qinghai/59/... 32069052

Literature References

PubMed DOI Target Context # Activities
32069052 10.1021/acs.jmedchem.9b01900 ADMET 23
32069052 10.1021/acs.jmedchem.9b01900 Influenza A virus 16
32069052 10.1021/acs.jmedchem.9b01900 H5N1 subtype 4
32069052 10.1021/acs.jmedchem.9b01900 Unchecked 2
32069052 10.1021/acs.jmedchem.9b01900 Cytochrome P450 3A4 1
32069052 10.1021/acs.jmedchem.9b01900 Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine