PLECONARIL
ID: CHEMBL29609
Name: PLECONARIL
Max Phase:
Phase 2
Learn more
Molecular Formula: C18H18F3N3O3
Molecular Weight: 381.35
Molecule Type: Small molecule
Synonyms and Trade Names:
PLECONARIL
PLECONARILO
VP 63843
VP-63843
WIN 63843
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
Click on a chip to see all the compounds that belong to the
corresponding source.
Scientific Literature
PubChem BioAssays
AstraZeneca DMPK/physicochemical
SARS-CoV-2 Screening Data
United States Adopted Names (USAN)
IMI-CARE SARS-CoV-2 Data
WHO Anatomical Therapeutic Chemical (ATC) Classification of Drugs
Clinical Candidate Compounds
CO-ADD Antimicrobial Screening
Fraunhofer Institute HDAC6 screening
Alternative forms of compound CHEMBL29609
5
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| # | MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|---|---|---|---|---|---|
| 1. |
Virus Diseases
|
viral disease
| 2 | |||
| 2. |
Sepsis
|
Sepsis
| 2 | |||
| 3. |
Diabetes Mellitus, Type 1
|
type 1 diabetes mellitus
| 2 |
Showing 1-3
out of 3 records
5
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out of 1 records
| # | Mechanism of Action | Action Type | Target ChEMBL ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|---|---|---|---|---|---|---|---|
| 1. |
VP1 capsid protein disrupting agent
|
DISRUPTING AGENT
|
VP1 capsid protein
|
SINGLE PROTEIN
|
Human rhinovirus sp.
|
---
|
Showing 1-1
out of 1 records
Compounds similar to CHEMBL29609
Compounds with at least 85% similarity.
1
1 out of 1
Bioactivity Summary
Total
300
EC50
IC50
Activity
CC50
Ratio CC50/EC50
Inhibition
MIC
CL
Ratio EC50
AC50
Ac50
Fu
Selectivity Index
T1/2
TC50
AUC
Cytostatic concentration
Emax
HC10
K obs / 1
Other
Assay Summary
Total
292
F - Functional
A - ADME
B - Binding
T - Toxicity
P - Physicochemical
U - Unassigned
Target Summary
Total
83
N/A
Enzyme
Epigenetic regulator
Structural protein
Transcription factor
Histogram Settings
|
Total
40
Journal:
J Med Chem
Bioorg Med Chem Lett
Eur J Med Chem
J Nat Prod
N/A
ACS Med Chem Lett
Bioorg Med Chem
RSC Med Chem
The table below displays ChEMBL targets which are predicted to interact with PLECONARIL (CHEMBL29609). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not PLECONARIL (CHEMBL29609) is predicted to interact or not with the target. The value returned can also be 'empty' if the model was not able to predict the compound or 'both' if it could not conclude. The predictions are given at three different confidence levels. More information on the methodology is available at: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0325-4
| Target | Target Pref. Name | Confidence 70% | Confidence 80% | Confidence 90% | Activity Threshold |
|---|---|---|---|---|---|
| CHEMBL2902 | Dihydrofolate reductase | empty | inactive | both | 6 |
| CHEMBL2725 | Beta-lactamase | active | active | active | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | empty | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | empty | inactive | inactive | 6 |
Molecular Weight:
381.35
Molecular Weight (Monoisotopic):
381.1300
AlogP:
4.68
#Rotatable Bonds:
6
Polar Surface Area:
74.18
Molecular Species:
NEUTRAL
HBA:
6
HBD:
0
#RO5 Violations:
0
HBA (Lipinski):
6
HBD (Lipinski):
0
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
--
CX Basic pKa:
1.64
CX LogP:
5.04
CX LogD:
5.04
Aromatic Rings:
3
Heavy Atoms:
27
QED Weighted:
0.58
Np Likeness Score:
-1.26
UniChem Connectivity Layer Cross References for
CHEMBL29609
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL29609 | ||||
| DB05105 | ||||
| W11 | ||||
| 12014826 | ||||
| ZINC000001537619 |
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