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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL223448
CHEMBL223448
Compound Name BROXYQUINOLINE
ChEMBL Synonyms BROXYQUINOLINE | DIBROMOHYDROXYQUINOLINE
Max Phase 0
Trade Names
Molecular Formula C9H5Br2NO

Additional synonyms for CHEMBL223448 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1c(Br)cc(Br)c2cccnc12
Standard InChI InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,1 ...
Download InChI
Standard InChI Key ZDASUJMDVPTNTF-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL223448

Molecule Features

CHEMBL223448 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov BROXYQUINOLINE
The Cochrane Collaboration BROXYQUINOLINE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL223448. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL5443 Cell division cycle 7-related protein kinase Homo sapiens 0.999
CHEMBL2292 Dual-specificity tyrosine-phosphorylation regulated kinase 1A Homo sapiens 0.994
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.992
CHEMBL2468 Death-associated protein kinase 3 Homo sapiens 0.992
CHEMBL4816 Serine/threonine-protein kinase AKT3 Homo sapiens 0.983
CHEMBL4203 Dual specificity protein kinase CLK4 Homo sapiens 0.974
CHEMBL4101 cAMP-dependent protein kinase alpha-catalytic subunit Homo sapiens 0.969
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.968
CHEMBL4036 Cyclin-dependent kinase 5 Homo sapiens 0.966
CHEMBL4225 Dual specificity protein kinase CLK2 Homo sapiens 0.963
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.933
CHEMBL2147 Serine/threonine-protein kinase PIM1 Homo sapiens 0.924
CHEMBL262 Glycogen synthase kinase-3 beta Homo sapiens 0.904
CHEMBL301 Cyclin-dependent kinase 2 Homo sapiens 0.890
CHEMBL308 Cyclin-dependent kinase 1 Homo sapiens 0.836
CHEMBL4576 Homeodomain-interacting protein kinase 2 Homo sapiens 0.795
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.775
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.772
CHEMBL4525 Serine/threonine-protein kinase 17A Homo sapiens 0.771
CHEMBL6166 Mitogen-activated protein kinase kinase kinase kinase 4 Homo sapiens 0.754



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 1.000
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.999
CHEMBL5443 Cell division cycle 7-related protein kinase Homo sapiens 0.997
CHEMBL2147 Serine/threonine-protein kinase PIM1 Homo sapiens 0.989
CHEMBL4816 Serine/threonine-protein kinase AKT3 Homo sapiens 0.986
CHEMBL2292 Dual-specificity tyrosine-phosphorylation regulated kinase 1A Homo sapiens 0.985
CHEMBL4101 cAMP-dependent protein kinase alpha-catalytic subunit Homo sapiens 0.984
CHEMBL2468 Death-associated protein kinase 3 Homo sapiens 0.955
CHEMBL262 Glycogen synthase kinase-3 beta Homo sapiens 0.948
CHEMBL5192 Botulinum neurotoxin type A Clostridium botulinum 0.941
CHEMBL301 Cyclin-dependent kinase 2 Homo sapiens 0.937
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.920
CHEMBL4036 Cyclin-dependent kinase 5 Homo sapiens 0.909
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.901
CHEMBL4225 Dual specificity protein kinase CLK2 Homo sapiens 0.857
CHEMBL4203 Dual specificity protein kinase CLK4 Homo sapiens 0.855
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.786
CHEMBL308 Cyclin-dependent kinase 1 Homo sapiens 0.713
CHEMBL4525 Serine/threonine-protein kinase 17A Homo sapiens 0.706
CHEMBL4224 Dual specificty protein kinase CLK1 Homo sapiens 0.688

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
303 300.8738 3.27 0 33.12 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.23 7.12 3.87 1.79 2 13 0.81

Structural Alerts

There are 2 structural alerts for CHEMBL223448. To view alerts please click here.

Compound Cross References

ATC G - GENITO URINARY SYSTEM AND SEX HORMONES
G01 - GYNECOLOGICAL ANTIINFECTIVES AND ANTISEPTICS
G01A - ANTIINFECTIVES AND ANTISEPTICS, EXCL. COMBINATIONS WITH CORTICOSTEROIDS
G01AC - Quinoline derivatives
G01AC06 - broxyquinoline

A - ALIMENTARY TRACT AND METABOLISM
A07 - ANTIDIARRHEALS, INTESTINAL ANTIINFLAMMATORY/ANTIINFECTIVE AGENTS
A07A - INTESTINAL ANTIINFECTIVES
A07AX - Other intestinal antiinfectives
A07AX01 - broxyquinoline

P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P01 - ANTIPROTOZOALS
P01A - AGENTS AGAINST AMOEBIASIS AND OTHER PROTOZOAL DISEASES
P01AA - Hydroxyquinoline derivatives
P01AA01 - broxyquinoline

ChemSpider ChemSpider:ZDASUJMDVPTNTF-UHFFFAOYSA-N
PubChem SID: 144204891 SID: 170466167 SID: 26748318 SID: 93576738

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL223448



ACToR 22307-80-8 521-74-4
BindingDB 76301
Brenda 199739
ChEBI 109543
DrugCentral 412
eMolecules 30333287 537320
EPA CompTox Dashboard DTXSID9045849
FDA SRS UK4C618C8T
IBM Patent System A673509611BDD18595830CF3D8D3D143
LINCS LSM-20949
Mcule MCULE-8850820694
MolPort MolPort-000-721-891 MolPort-000-877-520
Nikkaji J6.615J
PubChem 2453
PubChem: Thomson Pharma 15419664
SureChEMBL SCHEMBL115293
ZINC ZINC000000001064

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/ZDASUJMDVPTNTF-UHFFFAOYSA-N spacer
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