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CHEMBL1591531

Compound

Name and Classification

ID: CHEMBL1591531

Name: Undefined

Max Phase:

Preclinical Learn more

Molecular Formula: C26H27N5O5S2

Molecular Weight: 553.67

Molecule Type: Small molecule

Synonyms and Trade Names:

Ro-318220

Representations

Molfile:

Canonical SMILES:

Standard InChI:

Standard InChI Key:

Sources

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PubChem BioAssays Scientific Literature SARS-CoV-2 Screening Data Fraunhofer Institute HDAC6 screening EU-OPENSCREEN

Alternative Forms

Alternative forms of compound CHEMBL1591531

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Parent:

CHEMBL6291

BISINDOLYLMALEIMIDE IX

Alternative Forms:

CHEMBL1591531

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Similar Compounds

Compounds similar to CHEMBL1591531

Compounds with at least 85% similarity.

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CHEMBL6291

BISINDOLYLMALEIMIDE IX
Similarity: 90.74

CHEMBL268888

Similarity: 85.71

1 - 2 out of 2

Activity Charts

Include data from Alt. Forms

Showing data from CHEMBL1591531 and its parent (CHEMBL6291).

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 CHEMBL1591531 and its parent (CHEMBL6291).

Assay Summary

Total

301

B - Binding

F - Functional

A - ADME

T - Toxicity

Include data from Alt. Forms

Showing data from CHEMBL1591531 and its parent (CHEMBL6291).

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:

N/A

Proc Natl Acad Sci U S A

ACS Med Chem Lett

Eur J Med Chem

Items with no Year (1)

The table below displays ChEMBL targets which are predicted to interact with CHEMBL1591531. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL1591531 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	empty	empty	inactive	7
CHEMBL2157850	Ubiquitin carboxyl-terminal hydrolase 7	active	active	active	6

Calculated Properties

Calculated properties from parent

BISINDOLYLMALEIMIDE IX (CHEMBL6291)

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: 79430248 Alert Name: Aliphatic long chain 1 Alert ID: 79902819 Alert Name: imine 2 Alert ID: 80023105 Alert Name: imine 3 1 - 3 out of 5
MLSMR	3	Alert ID: 81424122 Alert Name: Sulfonic acid 1 Alert ID: 82019147 Alert Name: Imine 3 2 1 - 2 out of 2