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Compound Detail

CHEMBL29609

PLECONARIL
🧪 Phase II
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🧪 Phase II
Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL29609
Name PLECONARIL
Phase Phase II
Structure Type MOL
InChI Key KQOXLKOJHVFTRN-UHFFFAOYSA-N

Known Names

Pleconaril Pleconarilo VP 63843 VP-63843 VP63843 WIN 63843 WIN-63843 WIN63843
38
Targets
92
Activities
2
Assay Types
11
PK Parameters
20
Publications
8
Known Names
3
Indications
1
Mechanisms

Molecular Properties

381.4
MW (Da)
4.68
ALogP
6
HBA
0
HBD
74.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -aril
USAN Year 1997

Extended Properties

Molecular Formula C18H18F3N3O3
MW 381.35
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.26

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
VP1 capsid protein disrupting agent DISRUPTING AGENT VP1 capsid protein ✓ ✓

Indications

Diabetes Mellitus, Type 1 Enterovirus Infections Virus Diseases

ATC Classification

J05AX06
pleconaril
Level 1: ANTIINFECTIVES FOR SYSTEMIC USE
Level 2: ANTIVIRALS FOR SYSTEMIC USE

Activity Summary

EC50 78 meas. best 8.7
IC50 14 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coxsackievirus B3
CHEMBL613554
 IC50 9.0 7.0857 1.0 7
Coxsackievirus B3
CHEMBL613554
 EC50 8.7 6.795 2.0 2
VP1 capsid protein
CHEMBL3833484
 EC50 8.4 7.5157 4.0 7
Coxsackievirus B5
CHEMBL613555
 EC50 8.3 8.2333 5.0 3
Unchecked
CHEMBL612545
 EC50 8.3 7.7283 5.0 6
rhinovirus A2
CHEMBL612678
 EC50 8.15 7.55 7.0 3
rhinovirus A29
CHEMBL612403
 EC50 7.58 7.58 26.0 1
Coxsackievirus A9
CHEMBL615086
 EC50 7.48 7.48 33.0 1
rhinovirus A2
CHEMBL612678
 IC50 7.4 7.4 40.0 1
rhinovirus A39
CHEMBL612527
 EC50 7.36 7.18 44.0 2
Human rhinovirus A protease
CHEMBL2857
 EC50 7.24 7.24 58.0 1
rhinovirus B14
CHEMBL613759
 IC50 7.16 7.16 70.0 1
rhinovirus A21
CHEMBL612371
 EC50 7.14 7.004 73.0 5
rhinovirus B14
CHEMBL613759
 EC50 7.12 6.518 75.0 10
rhinovirus A89
CHEMBL613756
 EC50 7.12 7.12 75.0 1
rhinovirus A9
CHEMBL612473
 EC50 7.08 7.08 83.0 1
Poliovirus 3
CHEMBL613557
 EC50 7.08 6.4067 84.0 3
rhinovirus A63
CHEMBL612478
 EC50 7.07 7.07 85.0 1
rhinovirus B86
CHEMBL612480
 EC50 7.05 6.795 89.0 2
Coxsackievirus B1
CHEMBL612677
 EC50 6.89 6.89 130.0 1
Enterovirus
CHEMBL613749
 EC50 6.87 6.87 136.0 1
rhinovirus A15
CHEMBL612525
 EC50 6.78 6.78 166.0 1
Rhinovirus B
CHEMBL612466
 EC50 6.7 6.275 200.0 2
Human rhinovirus sp.
CHEMBL612470
 IC50 6.7 6.53 200.0 2
rhinovirus A1B
CHEMBL613713
 EC50 6.62 6.62 240.0 1
enterovirus D68
CHEMBL613204
 EC50 6.62 6.42 240.0 5
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 6.6 6.6 251.2 1
rhinovirus A16
CHEMBL613769
 EC50 6.57 6.39 270.0 4
rhinovirus A59
CHEMBL612477
 EC50 6.33 6.33 471.0 1
rhinovirus B70
CHEMBL612479
 EC50 6.24 6.24 578.0 1
rhinovirus A41
CHEMBL612476
 EC50 6.18 6.18 655.0 1
rhinovirus A85
CHEMBL612529
 EC50 6.05 6.05 883.0 1
rhinovirus A16
CHEMBL613769
 IC50 6.0 6.0 1000.0 1
Poliovirus 2
CHEMBL613752
 EC50 5.96 5.96 1084.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.9 5.9 1258.9 1
rhinovirus B72
CHEMBL612549
 EC50 5.75 5.75 1800.0 1
Poliovirus 1
CHEMBL613556
 EC50 5.7 5.16 2000.0 2
Enterovirus C
CHEMBL612462
 EC50 5.66 5.615 2200.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 5.2 5.2 6309.6 1
rhinovirus A45
CHEMBL612464
 EC50 5.05 5.05 8900.0 1
Enterovirus A71
CHEMBL612436
 EC50 4.87 4.87 13400.0 1
Molecular identity unknown
CHEMBL612546
 EC50 4.0 4.0 100000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 11753.0 ng.hr.mL-1 Canis lupus familiaris
CL 12.83 mL.min-1.kg-1 Canis lupus familiaris
CL 22.0 mL.min-1.g-1 Homo sapiens
CL 20.0 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 13.49 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 14.45 mL.min-1.g-1 Homo sapiens
Fu 0.0013 - Homo sapiens
Fu 0.002 - Rattus norvegicus
T1/2 2.5 hr Simiiformes
T1/2 27.0 hr Canis lupus familiaris
t1/2 - - -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coxsackievirus B3 IC50 = 1.0 nM 9.0 Antiviral activity against Coxsackievirus B3 infected in African green monkey Ve... 27792321
Coxsackievirus B3 EC50 = 2.0 nM 8.7 Antiviral activity against Coxsackievirus B3 infected in Vero cells assessed as ... 32378892
Coxsackievirus B3 IC50 = 2.5 nM 8.6 Antiviral activity against Coxsackievirus B3 infected in African green monkey Ve... 26110443
VP1 capsid protein EC50 = 4.0 nM 8.4 Inhibition of Rhinovirus A89 capsid infected in human HeLa Rh cells assessed as ... 30153009
Unchecked EC50 = 5.0 nM 8.3 Antiviral activity against Human enterovirus B Faulkner ATCC VR 185 infected in ... 29028528
Coxsackievirus B5 EC50 = 5.0 nM 8.3 Antiviral activity against Coxsackievirus B5 infected in African green monkey Ve... 25913116
Coxsackievirus B5 EC50 = 5.0 nM 8.3 Antiviral activity against Coxsackievirus B5 Ohio-1 ATCC VR 29 infected in Afric... 29339251
rhinovirus A2 EC50 = 7.0 nM 8.15 Antienteroviral activity against Human rhinovirus 2 infected in human HeLa Rh ce... 24900715
Coxsackievirus B5 EC50 = 8.0 nM 8.1 Antiviral activity against human CVB5 infected in african green monkey Vero76 ce... 26443549
Unchecked EC50 = 9.4 nM 8.03 Antiviral activity against Human rhinovirus A71 infected in human H1HeLa cells a... 28581749
Unchecked EC50 = 9.4 nM 8.03 Antiviral activity against Human rhinovirus A71 infected in human H1HeLa cells a... 30034598
Coxsackievirus B3 IC50 = 10.0 nM 8.0 Antiviral activity against wild type Coxsackievirus B3 97927 infected in human H... 31881489
VP1 capsid protein EC50 = 11.0 nM 7.96 Inhibition of Rhinovirus A85 capsid infected in human HeLa Rh cells assessed as ... 30153009
Unchecked EC50 = 13.0 nM 7.89 Antiviral activity against human rhinovirus 71 infected in human H1HeLa cells as... 28587824
VP1 capsid protein EC50 = 15.0 nM 7.82 Inhibition of Rhinovirus A02 capsid infected in human HeLa Rh cells assessed as ... 30153009
VP1 capsid protein EC50 = 15.0 nM 7.82 Inhibition of Rhinovirus A28 capsid infected in human HeLa Rh cells assessed as ... 30153009
Unchecked EC50 = 17.0 nM 7.77 Antiviral activity against Human rhinovirus A71 infected in human H1-HeLa cells ... 35292344
rhinovirus A29 EC50 = 26.0 nM 7.58 Antienteroviral activity against Human rhinovirus 29 infected in human HeLa Rh c... 24900715
VP1 capsid protein EC50 = 30.0 nM 7.52 Inhibition of Rhinovirus B14 capsid infected in human HeLa Rh cells assessed as ... 30153009
Coxsackievirus A9 EC50 = 33.0 nM 7.48 Antienteroviral activity against Coxsackievirus A9 infected in african green mon... 24900715

Literature References

PubMed DOI Target Context # Activities
30153009 10.1021/acs.jmedchem.8b00931 VP1 capsid protein 20
15808466 10.1016/j.bmcl.2005.02.054 Human rhinovirus sp. 17
24900468 10.1021/ml2002955 Human rhinovirus sp. 9
28581749 10.1021/acs.jmedchem.7b00175 rhinovirus B14 8
36254462 10.1021/acs.jmedchem.2c01311 enterovirus D68 6
- 10.6019/CHEMBL4495565 SARS-CoV-2 6
28581749 10.1021/acs.jmedchem.7b00175 Unchecked 6
31881489 10.1016/j.ejmech.2019.112007 Coxsackievirus B3 5
35292344 10.1016/j.bmcl.2022.128673 Unchecked 4
18247552 10.1021/jm701494b rhinovirus A2 4
36254462 10.1021/acs.jmedchem.2c01311 ADMET 4
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 3
38389877 10.1039/d3md00630a ADMET 3
21907579 10.1016/j.bmcl.2011.08.083 No relevant target 3
26443549 10.1016/j.bmc.2015.09.035 ADMET 3
35292344 10.1016/j.bmcl.2022.128673 rhinovirus B14 3
30153009 10.1021/acs.jmedchem.8b00931 rhinovirus B14 3
35292344 10.1016/j.bmcl.2022.128673 ADMET 3
28581749 10.1021/acs.jmedchem.7b00175 rhinovirus A16 3
7731021 10.1021/jm00008a014 Canis familiaris 3

Data from ChEMBL 36 via Core Engine