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Compound Detail

CHEMBL243032

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CCS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)nc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL243032
Phase Preclinical
Structure Type MOL
InChI Key PVHYQHOKILNVBA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names

Molecular Properties

481.5
MW (Da)
2.98
ALogP
8
HBA
0
HBD
91.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22F3N5O3S
MW 481.50
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.86

Activity Summary

EC50 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Respiratory syncytial virus
CHEMBL612679
 EC50 7.96 7.96 11.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2000.0 ng.hr.mL-1 Mus musculus
AUC 133.33 ng.hr.mL-1 Rattus norvegicus
AUC 438.33 ng.hr.mL-1 Canis lupus familiaris
AUC 118.33 ng.hr.mL-1 Macaca fascicularis
T1/2 0.6 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Respiratory syncytial virus EC50 = 11.0 nM 7.96 Antiviral activity against RSV Long in HEp2 cells assessed as reduction of virus... 17169560

Literature References

PubMed DOI Target Context # Activities
17169560 10.1016/j.bmcl.2006.11.063 Respiratory syncytial virus 2
17169560 10.1016/j.bmcl.2006.11.063 ADMET 2
17169560 10.1016/j.bmcl.2006.11.063 Liver microsomes 1
17169560 10.1016/j.bmcl.2006.11.063 Caco-2 1
17169560 10.1016/j.bmcl.2006.11.063 Mus musculus 1
17169560 10.1016/j.bmcl.2006.11.063 Rattus norvegicus 1
17169560 10.1016/j.bmcl.2006.11.063 Canis familiaris 1
17169560 10.1016/j.bmcl.2006.11.063 Cynomolgus monkey 1

Data from ChEMBL 36 via Core Engine