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CHEMBL593442

Compound

Name and Classification

ID: CHEMBL593442

Name: Undefined

Max Phase:

Preclinical Learn more

Molecular Formula: C14H12N2

Molecular Weight: 208.26

Molecule Type: Small molecule

Representations

Molfile:

Canonical SMILES:

Standard InChI:

Standard InChI Key:

Sources

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Scientific Literature

Alternative Forms

Alternative forms of compound CHEMBL593442

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Parent:

CHEMBL593442

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Alternative Forms:

CHEMBL1338667

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1 out of 1

Similar Compounds

Compounds similar to CHEMBL593442

Compounds with at least 85% similarity.

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CHEMBL1338667

Similarity: 100.00

1 out of 1

Activity Charts

Include data from Alt. Forms

Showing data from CHEMBL593442 and its 1 alternative forms.

Bioactivity Summary

Total

Potency

IC50

AC50

EC50

Ratio EC50

Inhibition

Delta Tm

Include data from Alt. Forms

Showing data from CHEMBL593442 and its 1 alternative forms.

Assay Summary

Total

F - Functional

B - Binding

P - Physicochemical

Include data from Alt. Forms

Showing data from CHEMBL593442 and its 1 alternative forms.

Target Summary

Total

Enzyme

N/A

Membrane receptor

Epigenetic regulator

Unclassified protein

Transcription factor

Other membrane protein

Literature

Histogram Settings

Interval Size (1)

Total

Journal:

Bioorg Med Chem

J Med Chem

The table below displays ChEMBL targets which are predicted to interact with CHEMBL593442. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL593442 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	active	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	empty	empty	inactive	6

Calculated Properties

Molecular Weight:

208.26

Molecular Weight (Monoisotopic):

208.1000

AlogP:

3.40

#Rotatable Bonds:

Polar Surface Area:

25.78

Molecular Species:

NEUTRAL

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

5.59

CX LogP:

3.32

CX LogD:

3.31

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.53

Np Likeness Score:

-0.18

Structural Alerts

Alert Set	Priority	Alerts
Dundee	4	Alert ID: 80723786 Alert Name: Polycyclic aromatic hydrocarbon 1 1 out of 1
MLSMR	3	Alert ID: 83523582 Alert Name: (poly(azo(phenanthrene)) 1 1 out of 1