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Compound Detail

CHEMBL4177457

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CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CC2COC2)c2cnccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4177457
Phase Preclinical
Structure Type MOL
InChI Key JCRHWUFAMLOIEZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
9
PK Parameters
12
Publications
0
Known Names

Molecular Properties

431.9
MW (Da)
2.53
ALogP
8
HBA
0
HBD
91.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18ClN5O3S
MW 431.91
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.65

Activity Summary

EC50 1 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fusion glycoprotein F0
CHEMBL2364165
 EC50 8.27 8.27 5.4 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 989.0 ng.hr.mL-1 Mus musculus
AUC 2870.0 ng.hr.mL-1 Mus musculus
CL 16.9 mL.min-1.kg-1 Mus musculus
Cmax 2250.47 nM Mus musculus
Cmax 2940.43 nM Mus musculus
F 23.8 % Mus musculus
T1/2 2.45 hr Mus musculus
T1/2 1.55 hr Mus musculus
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fusion glycoprotein F0 EC50 = 5.4 nM 8.27 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 Mus musculus 10
28772235 10.1016/j.ejmech.2017.07.032 Respiratory syncytial virus 5
28772235 10.1016/j.ejmech.2017.07.032 No relevant target 3
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 Cytochrome P450 3A4 2
28772235 10.1016/j.ejmech.2017.07.032 Voltage-gated inwardly rectifying potassium channel KCNH2 2
28772235 10.1016/j.ejmech.2017.07.032 HEp-2 1
28772235 10.1016/j.ejmech.2017.07.032 Cytochrome P450 1A2 1
28772235 10.1016/j.ejmech.2017.07.032 Cytochrome P450 2B6 1
28772235 10.1016/j.ejmech.2017.07.032 Cytochrome P450 2C9 1
28772235 10.1016/j.ejmech.2017.07.032 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine