BISINDOLYLMALEIMIDE IX
ID: CHEMBL6291
Name: BISINDOLYLMALEIMIDE IX
Max Phase:
Preclinical
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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
Compounds similar to CHEMBL6291
Compounds with at least 85% similarity.
1
2
3
4
1 out of 4
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
Kb
Kd
Selectivity ratio
Showing data from CHEMBL6291 (BISINDOLYLMALEIMIDE IX) and its 1 alternative forms.
Assay Summary
Total
301
B - Binding
F - Functional
A - ADME
T - Toxicity
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
Histogram Settings
|
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
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 |
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
UniChem Connectivity Layer Cross References for
CHEMBL6291
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
Match | Identical Component | S | I | P |
---|---|---|---|---|
CHEMBL6291 | ||||
DRN | ||||
5259 | ||||
38912 | ||||
ZINC000003797930 |

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