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DIMINAZENE

Compound

Name and Classification

ID: CHEMBL35241

Name: DIMINAZENE

Max Phase:

Phase 2 Learn more

Molecular Formula: C14H15N7

Molecular Weight: 281.32

Molecule Type: Small molecule

Synonyms and Trade Names:

4,4'-(DIAZOAMINO)BENZAMIDINE DIMINAZEN Diminazene DIMINAZENE DIMINAZENO

Representations

Molfile:

Canonical SMILES:

Standard InChI:

Standard InChI Key:

Sources

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Scientific Literature United States Adopted Names (USAN) SARS-CoV-2 Screening Data Fraunhofer Institute HDAC6 screening

Alternative Forms

Alternative forms of compound CHEMBL35241

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Parent:

CHEMBL35241

DIMINAZENE

Alternative Forms:

CHEMBL380216

DIMINAZENE DIACETURATE

CHEMBL124025

DIMINAZEN ACETURATE

1 - 2 out of 2

Similar Compounds

Compounds similar to CHEMBL35241

Compounds with at least 85% similarity.

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CHEMBL380216

DIMINAZENE DIACETURATE
Similarity: 100.00

CHEMBL124025

DIMINAZEN ACETURATE
Similarity: 100.00

1 - 2 out of 2

Activity Charts

Include data from Alt. Forms

Showing data from CHEMBL35241 (DIMINAZENE) and its 2 alternative forms.

Bioactivity Summary

Total

247

EC50

Activity

IC50

Ratio EC50

Inhibition

Cures/total

MIC

Delta Tm

C50

GI50

Survival

CC50

Ratio CC50/EC50

Selectivity ratio

Tm shift

ED50

ID50

Other

Include data from Alt. Forms

Showing data from CHEMBL35241 (DIMINAZENE) and its 2 alternative forms.

Assay Summary

Total

242

F - Functional

B - Binding

A - ADME

T - Toxicity

Include data from Alt. Forms

Showing data from CHEMBL35241 (DIMINAZENE) and its 2 alternative forms.

Target Summary

Total

N/A

Enzyme

Ion channel

Epigenetic regulator

Literature

Histogram Settings

Interval Size (1)

Total

Journal:

Eur J Med Chem

J Med Chem

Bioorg Med Chem

Bioorg Med Chem Lett

Antimicrob Agents Chemother

ACS Med Chem Lett

N/A

RSC Med Chem

J Nat Prod

Crop Prot

The table below displays ChEMBL targets which are predicted to interact with DIMINAZENE (CHEMBL35241). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not DIMINAZENE (CHEMBL35241) 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	active	6.5
CHEMBL1947	Thyroid hormone receptor beta-1	empty	inactive	inactive	7
CHEMBL2157850	Ubiquitin carboxyl-terminal hydrolase 7	empty	inactive	inactive	6

Calculated Properties

Molecular Weight:

281.32

Molecular Weight (Monoisotopic):

281.1389

AlogP:

2.37

#Rotatable Bonds:

Polar Surface Area:

136.49

Molecular Species:

BASE

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

12.07

CX LogP:

1.76

CX LogD:

-3.04

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.25

Np Likeness Score:

-0.47

Structural Alerts

Alert Set	Priority	Alerts
BMS	7	Alert ID: 81015184 Alert Name: azo_amino 1 1 out of 1
PAINS	6	Alert ID: 81311862 Alert Name: azo_A(324) 1 1 out of 1
Dundee	4	Alert ID: 79729342 Alert Name: diazo group 1 Alert ID: 79854487 Alert Name: imine 2 Alert ID: 79993123 Alert Name: imine 3 1 - 3 out of 4
MLSMR	3	Alert ID: 81464625 Alert Name: Azo 1 Alert ID: 82003291 Alert Name: Imine 3 2 1 - 2 out of 2