BISINDOLYLMALEIMIDE IX


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
Molfile:

Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL6291
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Parent:

BISINDOLYLMALEIMIDE IX
Alternative Forms:

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Compounds similar to CHEMBL6291
Compounds with at least 85% similarity.



Similarity: 100.00
1

Similarity: 94.12
2

Similarity: 92.31
3

Similarity: 88.24
4
1 out of 4
Showing data from CHEMBL6291 (BISINDOLYLMALEIMIDE IX) and its 1 alternative forms.
Bioactivity Summary
Activity Inhibition Thermal ... Potency IC50
Total
326
Activity
Inhibition
Thermal melting change
Potency
IC50
Change in IC50
IC50 relative
Kb
Kd
Selectivity ratio
Showing data from CHEMBL6291 (BISINDOLYLMALEIMIDE IX) and its 1 alternative forms.
Assay Summary
B - Binding F - Func...
Total
301
B - Binding
F - Functional
A - ADME
T - Toxicity
Showing data from CHEMBL6291 (BISINDOLYLMALEIMIDE IX) and its 1 alternative forms.
Target Summary
Enzyme Epigenet... N/A
Total
180
Enzyme
Epigenetic regulator
N/A
Transcription factor
Unclassified protein
Other cytosolic protein
Membrane receptor
Histogram Settings


0.33 0.67 1 1.33 1.67 2 1992 1993 1994 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 18... Year→
|
Total
26
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

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

TargetTarget Pref. NameConfidence 70%Confidence 80%Confidence 90%Activity Threshold
CHEMBL2902Dihydrofolate reductaseinactiveinactiveinactive6
CHEMBL2725Beta-lactamaseinactiveinactiveboth6
CHEMBL5062Coagulation factor Xemptyemptyactive6.5
CHEMBL1947Thyroid hormone receptor beta-1emptyemptyinactive7
CHEMBL2157850Ubiquitin carboxyl-terminal hydrolase 7emptyemptyinactive6
Molecular Weight:
457.56
Molecular Weight (Monoisotopic):
457.1572
AlogP:
3.72
#Rotatable Bonds:
6
Polar Surface Area:
105.90
Molecular Species:
BASE
HBA:
6
HBD:
3
#RO5 Violations:
0
HBA (Lipinski):
7
HBD (Lipinski):
4
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
9.66
CX Basic pKa:
10.64
CX LogP:
2.55
CX LogD:
1.22
Aromatic Rings:
4
Heavy Atoms:
33
QED Weighted:
0.18
Np Likeness Score:
-0.63
Alert SetPriorityAlerts
Dundee4
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
MLSMR3
Alert ID: 82002548 Alert Name: Imine 3
1
1 out of 1
UniChem Connectivity Layer Cross References for CHEMBL6291

Columns Legend:

  • S: stereochemical difference.
  • I: isotopic difference.
  • P: protonation differences identified.


ChEMBL
PDBe (Protein Data Bank Europe)
Guide to Pharmacology
ChEBI (Chemical Entities of Biological Interest).
ZINC
MatchIdentical ComponentSIP
CHEMBL6291
DRN
5259
38912
ZINC000003797930
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