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Compound Detail

CHEMBL4876843

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O=C1N(Cc2nc3cc(Cl)ccc3n2CCCC(F)(F)F)c2cc(F)ccc2C12CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4876843
Phase Preclinical
Structure Type MOL
InChI Key OLIUSAKESRUYJX-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
9
PK Parameters
5
Publications
0
Known Names

Molecular Properties

451.9
MW (Da)
5.75
ALogP
3
HBA
0
HBD
38.1
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18ClF4N3O
MW 451.85
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.46

Activity Summary

EC50 1 meas. best 8.27
IC50 1 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human orthopneumovirus
CHEMBL613127
 EC50 8.27 8.27 5.4 1
Fusion glycoprotein F0
CHEMBL3856166
 IC50 8.21 8.21 6.2 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
Human orthopneumovirus EC50 = 5.4 nM 8.27 Antiviral activity against Respiratory syncytial virus A2 infected in African gr... 33729773
Fusion glycoprotein F0 IC50 = 6.2 nM 8.21 Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T... 33729773

Literature References

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

Data from ChEMBL 36 via Core Engine