DIBROMOTYROSINE


ID: CHEMBL1232132
Name: DIBROMOTYROSINE
Max Phase:
Molecular Formula: C9H9Br2NO3
Molecular Weight: 338.98
Molecule Type: Small molecule
Synonyms and Trade Names:
DIBROMOTYROSINE
Molfile:

Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL1232132
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DIBROMOTYROSINE
Showing 1-1 out of 1 records
#MESH IDMESH HeadingEFO IDsEFO TermsMax Phase for IndicationReferences
1.
Thyroid Diseases
Abnormality of the thyroid gland
-1
Showing 1-1 out of 1 records
Compounds similar to CHEMBL1232132
Compounds with at least 85% similarity.



Similarity: 100.00
1
1 out of 1
Bioactivity Summary
Potency AC50 IC50
Total
24
Potency
AC50
IC50
Assay Summary
F - Func... B - Binding
Total
22
F - Functional
B - Binding
Target Summary
Enzyme N/A Unclassi... Epigenet... Other cy...
Total
21
Enzyme
N/A
Unclassified protein
Epigenetic regulator
Other cytosolic protein

The table below displays ChEMBL targets which are predicted to interact with DIBROMOTYROSINE (CHEMBL1232132). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not DIBROMOTYROSINE (CHEMBL1232132) 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-lactamaseemptybothboth6
CHEMBL5062Coagulation factor Xemptyemptyempty6.5
CHEMBL1947Thyroid hormone receptor beta-1inactiveinactiveinactive7
CHEMBL2157850Ubiquitin carboxyl-terminal hydrolase 7inactiveinactiveinactive6
Molecular Weight:
338.98
Molecular Weight (Monoisotopic):
336.8949
AlogP:
1.87
#Rotatable Bonds:
3
Polar Surface Area:
83.55
Molecular Species:
ZWITTERION
HBA:
3
HBD:
3
#RO5 Violations:
0
HBA (Lipinski):
4
HBD (Lipinski):
4
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
0.36
CX Basic pKa:
9.44
CX LogP:
0.05
CX LogD:
-0.68
Aromatic Rings:
1
Heavy Atoms:
15
QED Weighted:
0.79
Np Likeness Score:
0.83
UniChem Connectivity Layer Cross References for CHEMBL1232132

Columns Legend:

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


ChEMBL
DrugBank
PDBe (Protein Data Bank Europe)
KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand
MatchIdentical ComponentSIP
CHEMBL1232132
CHEMBL1253341
DB07637
DBY
C03224
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