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BISINDOLYLMALEIMIDE IX

Compound

Name and Classification

ID: CHEMBL6291

Name: BISINDOLYLMALEIMIDE IX

Max Phase:

Preclinical Learn more

Molecular Formula: C25H23N5O2S

Molecular Weight: 457.56

Molecule Type: Small molecule

Synonyms and Trade Names:

Ro-31-8220

Representations

Molfile:

Canonical SMILES:

Standard InChI:

Standard InChI Key:

Sources

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Scientific Literature PubChem BioAssays SureChEMBL Patent Bioactivity Data SARS-CoV-2 Screening Data

Alternative Forms

Alternative forms of compound CHEMBL6291

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Parent:

CHEMBL6291

BISINDOLYLMALEIMIDE IX

Alternative Forms:

CHEMBL1591531

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Similar Compounds

Compounds similar to CHEMBL6291

Compounds with at least 85% similarity.

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CHEMBL1591531

Similarity: 100.00

CHEMBL268888

Similarity: 94.12

CHEMBL6274

Similarity: 92.31

CHEMBL267126

Similarity: 88.24

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Activity Charts

Include data from Alt. Forms

Showing data from CHEMBL6291 (BISINDOLYLMALEIMIDE IX) and its 1 alternative forms.

Bioactivity Summary

Total

326

Activity

Inhibition

Thermal melting change

Potency

IC50

Change in IC50

IC50 relative

Selectivity ratio

Include data from Alt. Forms

Showing data from CHEMBL6291 (BISINDOLYLMALEIMIDE IX) and its 1 alternative forms.

Assay Summary

Total

301

B - Binding

F - Functional

A - ADME

T - Toxicity

Include data from Alt. Forms

Showing data from CHEMBL6291 (BISINDOLYLMALEIMIDE IX) and its 1 alternative forms.

Target Summary

Total

180

Enzyme

Epigenetic regulator

N/A

Transcription factor

Unclassified protein

Other cytosolic protein

Membrane receptor

Literature

Histogram Settings

Interval Size (1)

Total

Journal:

J Med Chem

Bioorg Med Chem

Eur J Med Chem

N/A

Biochem J

Bioorg Med Chem Lett

Trends Pharmacol Sci

Proc Natl Acad Sci U S A

Medchemcomm

Items with no Year (1)

The table below displays ChEMBL targets which are predicted to interact with BISINDOLYLMALEIMIDE IX (CHEMBL6291). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not BISINDOLYLMALEIMIDE IX (CHEMBL6291) 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	active	6.5
CHEMBL1947	Thyroid hormone receptor beta-1	empty	empty	inactive	7
CHEMBL2157850	Ubiquitin carboxyl-terminal hydrolase 7	empty	empty	inactive	6

Calculated Properties

Molecular Weight:

457.56

Molecular Weight (Monoisotopic):

457.1572

AlogP:

3.72

#Rotatable Bonds:

Polar Surface Area:

105.90

Molecular Species:

BASE

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

9.66

CX Basic pKa:

10.64

CX LogP:

2.55

CX LogD:

1.22

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.18

Np Likeness Score:

-0.63

Structural Alerts

Alert Set	Priority	Alerts
Dundee	4	Alert ID: 79317572 Alert Name: Aliphatic long chain 1 Alert ID: 79852026 Alert Name: imine 2 Alert ID: 79991598 Alert Name: imine 3 1 - 3 out of 4
MLSMR	3	Alert ID: 82002548 Alert Name: Imine 3 1 1 out of 1