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CHEMBL451226

Compound

Name and Classification

ID: CHEMBL451226

Name: Undefined

Max Phase:

Preclinical Learn more

Molecular Formula: C3H5NO4

Molecular Weight: 119.08

Molecule Type: Small molecule

Synonyms and Trade Names:

3-Nitroporpionic Acid 3-Nitropropionate 3-Nitropropionic Acid

Representations

Molfile:

Canonical SMILES:

Standard InChI:

Standard InChI Key:

Sources

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Scientific Literature PubChem BioAssays IMI-CARE SARS-CoV-2 Data

Alternative Forms

Alternative forms of compound CHEMBL451226

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Parent:

CHEMBL451226

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Alternative Forms:

CHEMBL231421

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1 out of 1

Similar Compounds

Compounds similar to CHEMBL451226

Compounds with at least 85% similarity.

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CHEMBL231421

Similarity: 100.00

1 out of 1

Activity Charts

Include data from Alt. Forms

Showing data from CHEMBL451226 and its 1 alternative forms.

Bioactivity Summary

Total

IC50

MIC

Potency

Inhibition

Activity

AC50

Selectivity Index

CC50

Include data from Alt. Forms

Showing data from CHEMBL451226 and its 1 alternative forms.

Assay Summary

Total

F - Functional

B - Binding

A - ADME

T - Toxicity

U - Unassigned

Include data from Alt. Forms

Showing data from CHEMBL451226 and its 1 alternative forms.

Target Summary

Total

N/A

Enzyme

Epigenetic regulator

Unclassified protein

Transcription factor

Membrane receptor

Other nuclear protein

Secreted protein

Structural protein

Literature

Histogram Settings

Interval Size (1)

Total

Journal:

Bioorg Med Chem Lett

J Nat Prod

Eur J Med Chem

Bioorg Med Chem

J Biol Chem

Nat Chem Biol

Med Chem Res

Medchemcomm

N/A

Items with no Year (1)

The table below displays ChEMBL targets which are predicted to interact with CHEMBL451226. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL451226 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	inactive	inactive	both	6
CHEMBL5062	Coagulation factor X	empty	empty	empty	6.5
CHEMBL1947	Thyroid hormone receptor beta-1	inactive	inactive	inactive	7
CHEMBL2157850	Ubiquitin carboxyl-terminal hydrolase 7	inactive	inactive	inactive	6

Calculated Properties

Molecular Weight:

119.08

Molecular Weight (Monoisotopic):

119.0219

AlogP:

-0.26

#Rotatable Bonds:

Polar Surface Area:

80.44

Molecular Species:

ACID

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

3.67

CX Basic pKa:

CX LogP:

-0.26

CX LogD:

-3.58

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.41

Np Likeness Score:

0.54

Structural Alerts

Alert Set	Priority	Alerts
Dundee	4	Alert ID: 80327250 Alert Name: nitro group 1 Alert ID: 80446293 Alert Name: Oxygen-nitrogen single bond 2 1 - 2 out of 2
MLSMR	3	Alert ID: 81412740 Alert Name: b-carbonyl quaternary nitrogen 1 Alert ID: 83392556 Alert Name: nitroalkane 2 1 - 2 out of 2