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Compound Detail

CHEMBL4863172

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CS(=O)(=O)CCCn1c(CN2C(=O)C3(CC3)c3ccc(F)cc32)nc2cc(CN)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4863172
Phase Preclinical
Structure Type MOL
InChI Key DSPFOERQNFYYQX-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
9
PK Parameters
5
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
2.65
ALogP
6
HBA
1
HBD
98.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25FN4O3S
MW 456.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.26

Activity Summary

EC50 1 meas. best 8.24
IC50 1 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fusion glycoprotein F0
CHEMBL3856166
 IC50 8.59 8.59 2.6 1
Human orthopneumovirus
CHEMBL613127
 EC50 8.24 8.24 5.7 1

Pharmacokinetic Data

Parameter Value Units Species
Fu - - Rattus norvegicus
Fu - - Canis lupus familiaris
Fu - - Homo sapiens
t1/2 - - Rattus norvegicus
t1/2 - - Canis lupus familiaris
t1/2 - - Homo sapiens
t1/2 - - Rattus norvegicus
t1/2 - - Canis lupus familiaris
t1/2 - - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fusion glycoprotein F0 IC50 = 2.6 nM 8.59 Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T... 33729773
Human orthopneumovirus EC50 = 5.7 nM 8.24 Antiviral activity against Respiratory syncytial virus A2 infected in human Huh7... 33729773

Literature References

PubMed DOI Target Context # Activities
33729773 10.1021/acs.jmedchem.0c01882 ADMET 18
33729773 10.1021/acs.jmedchem.0c01882 Fusion glycoprotein F0 1
33729773 10.1021/acs.jmedchem.0c01882 No relevant target 1
33729773 10.1021/acs.jmedchem.0c01882 HepG2 1
33729773 10.1021/acs.jmedchem.0c01882 Human orthopneumovirus 1

Data from ChEMBL 36 via Core Engine