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PIERICIDIN A

Compound

Name and Classification

ID: CHEMBL272733

Name: PIERICIDIN A

Max Phase:

Preclinical Learn more

Molecular Formula: C25H37NO4

Molecular Weight: 415.57

Molecule Type: Small molecule

Synonyms and Trade Names:

Piericidin A

Representations

Molfile:

Canonical SMILES:

Standard InChI:

Standard InChI Key:

Sources

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Scientific Literature

Alternative Forms

Alternative forms of compound CHEMBL272733

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Parent:

CHEMBL272733

PIERICIDIN A

Activity Charts

Bioactivity Summary

Explore all related Activities

Total

137

Activity

IC50

Imax

Inhibition

TGI

Cmax

Drug uptake

Ratio IC50

Assay Summary

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Total

137

F - Functional

T - Toxicity

B - Binding

A - ADME

Target Summary

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Total

N/A

Enzyme

Transcription factor

Unclassified protein

Literature

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Interval Size (1)

Total

Journal:

J Nat Prod

Biochim Biophys Acta

Bioorg Med Chem

J Med Chem

Eur J Med Chem

The table below displays ChEMBL targets which are predicted to interact with PIERICIDIN A (CHEMBL272733). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not PIERICIDIN A (CHEMBL272733) 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	inactive	inactive	inactive	6
CHEMBL2725	Beta-lactamase	empty	both	both	6
CHEMBL5062	Coagulation factor X	empty	empty	empty	6.5
CHEMBL1947	Thyroid hormone receptor beta-1	empty	empty	active	7
CHEMBL2157850	Ubiquitin carboxyl-terminal hydrolase 7	inactive	inactive	inactive	6

Calculated Properties

Molecular Weight:

415.57

Molecular Weight (Monoisotopic):

415.2723

AlogP:

5.46

#Rotatable Bonds:

Polar Surface Area:

71.81

Molecular Species:

NEUTRAL

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

10.91

CX Basic pKa:

1.94

CX LogP:

5.38

CX LogD:

5.38

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.39

Np Likeness Score:

1.90

Structural Alerts

Alert Set	Priority	Alerts
Dundee	4	Alert ID: 80087166 Alert Name: isolated alkene 1 Alert ID: 80733026 Alert Name: polyene 2 1 - 2 out of 2
MLSMR	3	Alert ID: 82223078 Alert Name: Long aliphatic chain 1 1 out of 1