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Compound Detail

CHEMBL4867108

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NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3cccc(F)c31)n2CCCC(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4867108
Phase Preclinical
Structure Type MOL
InChI Key PORDHBWBLGHPQW-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
21
PK Parameters
5
Publications
0
Known Names

Molecular Properties

446.4
MW (Da)
4.56
ALogP
4
HBA
1
HBD
64.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22F4N4O
MW 446.45
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.19

Activity Summary

EC50 1 meas. best 8.64
IC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fusion glycoprotein F0
CHEMBL3856166
 IC50 9.0 9.0 1.0 1
Human orthopneumovirus
CHEMBL613127
 EC50 8.64 8.64 2.3 1

Pharmacokinetic Data

Parameter Value Units Species
CL 76.0 mL.min-1.kg-1 Mus musculus
CL 209.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 246.39 nM Mus musculus
Cmax 99.23 nM Rattus norvegicus
Cmax 99.23 nM Rattus norvegicus
F 12.9 % Mus musculus
F 13.8 % Rattus norvegicus
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
T1/2 2.4 hr Rattus norvegicus
T1/2 2.4 hr Mus musculus
T1/2 0.8 hr Rattus norvegicus
Tmax 2.1 hr Rattus norvegicus
Tmax 2.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fusion glycoprotein F0 IC50 = 1.0 nM 9.0 Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T... 33729773
Human orthopneumovirus EC50 = 2.3 nM 8.64 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 32
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