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Compound Detail

CHEMBL3318007

PIMODIVIR
🧪 Phase III
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🧪 Phase III
O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3318007
Name PIMODIVIR
Phase Phase III
Structure Type MOL
InChI Key JGPXDNKSIXAZEQ-SBBZOCNPSA-N

Known Names

JNJ - 63623872 - ZCD JNJ-63623872 JNJ-63623872-ZCD JNJ-872 JNJ63623872 JNJ872 Pimodivir VX -787 VX-787 Vx-787 anhydrous base
6
Targets
21
Activities
4
Assay Types
18
PK Parameters
20
Publications
10
Known Names
3
Indications
1
Mechanisms

Molecular Properties

399.4
MW (Da)
3.60
ALogP
5
HBA
3
HBD
103.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -vir
USAN Year 2017

Extended Properties

Molecular Formula C20H19F2N5O2
MW 399.40
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.57

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Polymerase basic protein 2 inhibitor INHIBITOR Polymerase basic protein 2 ✓ ✓

Indications

Influenza, Human Kidney Failure, Chronic Liver Diseases

Activity Summary

EC50 14 meas. best 10.0
Kd 3 meas. best 7.3
IC50 2 meas. best 8.7
Ki 2 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Influenza A virus
CHEMBL613740
 EC50 10.0 9.235 0.1 6
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 9.23 8.736 0.6 5
Polymerase basic protein 2
CHEMBL3317339
 EC50 9.22 9.22 0.6 1
Influenza A virus
CHEMBL613740
 IC50 8.7 8.7 2.0 1
Polymerase basic protein 2
CHEMBL3317339
 IC50 8.4 8.4 4.0 1
Unchecked
CHEMBL612545
 EC50 8.4 7.07 4.0 2
Unchecked
CHEMBL612545
 Kd 7.3 7.23 50.0 2
Polymerase basic protein 2
CHEMBL3317339
 Kd 7.27 7.27 54.0 1
Glycogen synthase kinase-3
CHEMBL2095188
 Ki 5.8 5.8 1600.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 Ki 5.8 5.8 1600.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 500.0 ng.hr.mL-1 Rattus norvegicus
AUC 22000.0 ng.hr.mL-1 Mus musculus
AUC 541.99 ng.hr.mL-1 Mus musculus
AUC 5343.97 ng.hr.mL-1 Mus musculus
CL 26.0 mL.min-1.kg-1 Rattus norvegicus
CL 30.9 mL.min-1.kg-1 Mus musculus
Cmax 200.3 nM Rattus norvegicus
Cmax 45067.6 nM Mus musculus
Cmax 2053.0 nM Mus musculus
F 26.0 % Rattus norvegicus
F 100.0 % Mus musculus
T1/2 3.5 hr Rattus norvegicus
T1/2 2.417 hr Homo sapiens
T1/2 2.417 hr Rattus norvegicus
T1/2 2.417 hr Mus musculus
T1/2 1.9 hr Mus musculus
Tmax 2.5 hr Mus musculus
Vd 7.1 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza A virus EC50 = 0.1 nM 10.0 Antiviral activity against influenza A virus (A/Vietnam/1203/2004) H5N1 35212527
Influenza A virus EC50 = 0.3 nM 9.52 Antiviral activity against influenza A virus (A/Puerto Rico/8/34) H1N1 35212527
Influenza A virus EC50 = 0.32 nM 9.49 Antiviral activity against Influenza A virus A/Puerto Rico/8/34 infected in MDCK... 25019388
NON-PROTEIN TARGET EC50 = 0.59 nM 9.23 Antiviral activity against Influenza A virus A/New York/18/2009 infected in MDCK... 25019388
Polymerase basic protein 2 EC50 = 0.6 nM 9.22 Inhibition of PB2 in Influenza A virus (A/Weiss/1943(H1N1)) infected in MDCK cel... 30448415
Influenza A virus EC50 = 1.0 nM 9.0 Antiviral activity against Influenza A virus A/WSN/33(H1N1) infected in A549 cel... 36773549
NON-PROTEIN TARGET EC50 = 1.8 nM 8.74 Antiviral activity against Influenza A virus A/California/07/2009 infected in MD... 25019388
Influenza A virus EC50 = 2.0 nM 8.7 Antiviral activity against influenza A virus A/PR/8/34 strain incubated with MDC... 25827523
Influenza A virus EC50 = 2.0 nM 8.7 Antiviral activity against Influenza A virus (A/PR/8/34 (H1N1)) infected in MDCK... 31053507
Influenza A virus IC50 = 2.0 nM 8.7 Antiviral activity against Influenza A virus A/PR/8/34 strain incubated with MDC... 25827523
NON-PROTEIN TARGET EC50 = 2.6 nM 8.59 Antiviral activity against Influenza A virus A/Georgia/20/2006 infected in MDCK ... 25019388
NON-PROTEIN TARGET EC50 = 2.7 nM 8.57 Antiviral activity against Influenza A virus A/Mexico/4108/2009 infected in MDCK... 25019388
NON-PROTEIN TARGET EC50 = 2.8 nM 8.55 Antiviral activity against Influenza A virus A/Texas/48/2009 infected in MDCK ce... 25019388
Unchecked EC50 = 4.0 nM 8.4 Antiviral activity against Influenza A virus (H1N1) harboring PR8-GLuc infected ... 31493987
Polymerase basic protein 2 IC50 = 4.0 nM 8.4 Inhibition of influenza A virus polymerase PB2 expressed in HEK293T cells cotran... 36773549
Unchecked Kd = 50.0 nM 7.3 Binding affinity to influenza virus PB2 transformed into Escherichia coli rosset... 31053507
Polymerase basic protein 2 Kd = 54.0 nM 7.27 Binding affinity to CM5 immobilized N-terminal His/Sumo tagged Influenza A virus... 34839161
Unchecked Kd = 70.0 nM 7.16 Binding affinity to influenza virus PB2 transformed into Escherichia coli rosset... 31053507
Glycogen synthase kinase-3 beta Ki = 1600.0 nM 5.8 Inhibition of GSK3beta (unknown origin) 25019388
Glycogen synthase kinase-3 Ki = 1600.0 nM 5.8 Inhibition of GSK3 (unknown origin) 25827523

Literature References

PubMed DOI Target Context # Activities
30448415 10.1016/j.ejmech.2018.11.015 ADMET 11
25019388 10.1021/jm5007275 NON-PROTEIN TARGET 6
25019388 10.1021/jm5007275 Influenza A virus 6
25019388 10.1021/jm5007275 Rattus norvegicus 5
36773549 10.1016/j.ejmech.2023.115185 Influenza A virus 3
36773549 10.1016/j.ejmech.2023.115185 Polymerase basic protein 2 3
25827523 10.1016/j.bmcl.2015.03.013 Influenza A virus 3
25019388 10.1021/jm5007275 Mus musculus 2
- 10.6019/CHEMBL4513161 Pseudomonas aeruginosa 2
31493987 10.1016/j.bmcl.2019.126639 Unchecked 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
31053507 10.1016/j.bmcl.2019.04.042 Unchecked 2
35212527 10.1021/acs.jmedchem.1c01257 Influenza A virus 2
30448415 10.1016/j.ejmech.2018.11.015 Polymerase basic protein 2 1
25827523 10.1016/j.bmcl.2015.03.013 Receptor-type tyrosine-protein kinase FLT3 1
25827523 10.1016/j.bmcl.2015.03.013 Glycogen synthase kinase-3 1
25827523 10.1016/j.bmcl.2015.03.013 Tyrosine-protein kinase JAK2 1
31053507 10.1016/j.bmcl.2019.04.042 Influenza A virus 1
25019388 10.1021/jm5007275 Voltage-gated inwardly rectifying potassium channel KCNH2 1
25019388 10.1021/jm5007275 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine