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DAPI

Compound

Name and Classification

ID: CHEMBL48217

Name: DAPI

Max Phase:

Preclinical Learn more

Molecular Formula: C16H15N5

Molecular Weight: 277.33

Molecule Type: Small molecule

Synonyms and Trade Names:

CHEMBL531243

TCMDC-123458

Representations

Molfile:

Canonical SMILES:

Standard InChI:

Standard InChI Key:

Sources

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Scientific Literature

Alternative Forms

Alternative forms of compound CHEMBL48217

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Parent:

CHEMBL48217

DAPI

Alternative Forms:

CHEMBL545547

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CHEMBL531243

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1 - 2 out of 2

Similar Compounds

Compounds similar to CHEMBL48217

Compounds with at least 85% similarity.

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CHEMBL545547

Similarity: 100.00

CHEMBL531243

Similarity: 100.00

CHEMBL3216973

Similarity: 96.77

CHEMBL1765480

Similarity: 96.77

1 - 4 out of 6

Activity Charts

Include data from Alt. Forms

Showing data from CHEMBL48217 (DAPI) and its 2 alternative forms.

Bioactivity Summary

Total

Inhibition

IC50

Delta Tm

Fluorescence intensity

Ratio IC50

Activity

MIC

Enhancement

APTT

Ratio

Survival

ID50

IFI

XC50

pKa

Include data from Alt. Forms

Showing data from CHEMBL48217 (DAPI) and its 2 alternative forms.

Assay Summary

Total

F - Functional

B - Binding

T - Toxicity

A - ADME

P - Physicochemical

Include data from Alt. Forms

Showing data from CHEMBL48217 (DAPI) and its 2 alternative forms.

Target Summary

Total

N/A

Enzyme

Transporter

Ion channel

Other cytosolic protein

Literature

Histogram Settings

Interval Size (1)

Total

Journal:

J Med Chem

Bioorg Med Chem Lett

Bioorg Med Chem

Eur J Med Chem

Antimicrob Agents Chemother

The table below displays ChEMBL targets which are predicted to interact with DAPI (CHEMBL48217). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not DAPI (CHEMBL48217) 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	active	active	active	6.5
CHEMBL1947	Thyroid hormone receptor beta-1	empty	empty	inactive	7
CHEMBL2157850	Ubiquitin carboxyl-terminal hydrolase 7	inactive	inactive	inactive	6

Calculated Properties

Molecular Weight:

277.33

Molecular Weight (Monoisotopic):

277.1327

AlogP:

2.40

#Rotatable Bonds:

Polar Surface Area:

115.53

Molecular Species:

BASE

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

11.65

CX LogP:

1.48

CX LogD:

-3.32

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.37

Np Likeness Score:

-0.45

Structural Alerts

Alert Set	Priority	Alerts
Dundee	4	Alert ID: 79855754 Alert Name: imine 1 Alert ID: 79994128 Alert Name: imine 2 1 - 2 out of 2
MLSMR	3	Alert ID: 82003735 Alert Name: Imine 3 1 1 out of 1