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Compound Detail

CHEMBL4160708

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CS(=O)(=O)CCCn1c(Cn2cc(S(C)(=O)=O)c3ccccc32)nc2cc(Cl)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4160708
Phase Preclinical
Structure Type MOL
InChI Key PXXRWCSUEXLSQD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
8
PK Parameters
6
Publications
0
Known Names

Molecular Properties

480.0
MW (Da)
3.53
ALogP
7
HBA
0
HBD
91.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22ClN3O4S2
MW 480.01
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.87

Activity Summary

EC50 1 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fusion glycoprotein F0
CHEMBL2364165
 EC50 7.28 7.28 53.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 21.4 ng.hr.mL-1 Rattus norvegicus
AUC 294.0 ng.hr.mL-1 Rattus norvegicus
CL 146.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 8.437 nM Rattus norvegicus
Cmax 772.9 nM Rattus norvegicus
F 1.46 % Rattus norvegicus
T1/2 0.674 hr Rattus norvegicus
Tmax 4.67 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fusion glycoprotein F0 EC50 = 53.0 nM 7.28 Inhibition of Respiratory syncytial virus Long fusion glycoprotein infected in H... 28772235

Literature References

PubMed DOI Target Context # Activities
28772235 10.1016/j.ejmech.2017.07.032 Rattus norvegicus 9
28772235 10.1016/j.ejmech.2017.07.032 ADMET 3
28772235 10.1016/j.ejmech.2017.07.032 Fusion glycoprotein F0 2
28772235 10.1016/j.ejmech.2017.07.032 No relevant target 2
28772235 10.1016/j.ejmech.2017.07.032 Hepatocyte 2
28772235 10.1016/j.ejmech.2017.07.032 HEp-2 1

Data from ChEMBL 36 via Core Engine