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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL86754
CHEMBL86754
Compound Name IODOQUINOL
ChEMBL Synonyms Ioquin | Yodoxin | Quinadome | Iodoquinol | Diiodohydroxyquin | Diiodohydroxyquinoline
Max Phase 0
Trade Names
Molecular Formula C9H5I2NO

Additional synonyms for CHEMBL86754 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1c(I)cc(I)c2cccnc12
Standard InChI InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13 ...
Download InChI
Standard InChI Key UXZFQZANDVDGMM-UHFFFAOYSA-N

Molecule Features

CHEMBL86754 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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are 4 structural alerts for CHEMBL86754. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL86754

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 CHEMBL86754. 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
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.984
CHEMBL5443 Cell division cycle 7-related protein kinase Homo sapiens 0.960
CHEMBL2147 Serine/threonine-protein kinase PIM1 Homo sapiens 0.943
CHEMBL5102 Vanilloid receptor Rattus norvegicus 0.910
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.861
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.846
CHEMBL6166 Mitogen-activated protein kinase kinase kinase kinase 4 Homo sapiens 0.796
CHEMBL4225 Dual specificity protein kinase CLK2 Homo sapiens 0.785
CHEMBL4576 Homeodomain-interacting protein kinase 2 Homo sapiens 0.782
CHEMBL262 Glycogen synthase kinase-3 beta Homo sapiens 0.755
CHEMBL4575 Dual-specificity tyrosine-phosphorylation regulated kinase 3 Homo sapiens 0.747
CHEMBL301 Cyclin-dependent kinase 2 Homo sapiens 0.726
CHEMBL2468 Death-associated protein kinase 3 Homo sapiens 0.722
CHEMBL4036 Cyclin-dependent kinase 5 Homo sapiens 0.696
CHEMBL5719 Cell division protein kinase 8 Homo sapiens 0.695
CHEMBL4525 Serine/threonine-protein kinase 17A Homo sapiens 0.610
CHEMBL5407 Serine/threonine-protein kinase PIM3 Homo sapiens 0.593
CHEMBL2292 Dual-specificity tyrosine-phosphorylation regulated kinase 1A Homo sapiens 0.592
CHEMBL3116 Cyclin-dependent kinase 9 Homo sapiens 0.584
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.507



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2372 Catechol O-methyltransferase Rattus norvegicus 0.990
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.987
CHEMBL2147 Serine/threonine-protein kinase PIM1 Homo sapiens 0.975
CHEMBL5443 Cell division cycle 7-related protein kinase Homo sapiens 0.945
CHEMBL301 Cyclin-dependent kinase 2 Homo sapiens 0.941
CHEMBL4576 Homeodomain-interacting protein kinase 2 Homo sapiens 0.907
CHEMBL262 Glycogen synthase kinase-3 beta Homo sapiens 0.896
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.880
CHEMBL5192 Botulinum neurotoxin type A Clostridium botulinum 0.839
CHEMBL5102 Vanilloid receptor Rattus norvegicus 0.767
CHEMBL5407 Serine/threonine-protein kinase PIM3 Homo sapiens 0.733
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.680
CHEMBL3778 Interleukin-1 receptor-associated kinase 4 Homo sapiens 0.646
CHEMBL4101 cAMP-dependent protein kinase alpha-catalytic subunit Homo sapiens 0.637
CHEMBL2292 Dual-specificity tyrosine-phosphorylation regulated kinase 1A Homo sapiens 0.626
CHEMBL2468 Death-associated protein kinase 3 Homo sapiens 0.573
CHEMBL4224 Dual specificty protein kinase CLK1 Homo sapiens 0.500
CHEMBL4036 Cyclin-dependent kinase 5 Homo sapiens 0.475
CHEMBL6166 Mitogen-activated protein kinase kinase kinase kinase 4 Homo sapiens 0.456
CHEMBL2793 Casein kinase I alpha Homo sapiens 0.455

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
397 396.846 2.93 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
2.43 7.37 4.1 2.26 2 13 0.69

Compound Cross References

ATC G - GENITO URINARY SYSTEM AND SEX HORMONES
G01 - GYNECOLOGICAL ANTIINFECTIVES AND ANTISEPTICS
G01A - ANTIINFECTIVES AND ANTISEPTICS, EXCL. COMBINATIONS
G01AC - Quinoline derivatives
G01AC01 - diiodohydroxyquinoline

ChemSpider ChemSpider:UXZFQZANDVDGMM-UHFFFAOYSA-N
PubChem SID: 104171357 SID: 144204374 SID: 170465640 SID: 26746925 SID: 855609
Wikipedia Diiodohydroxyquinoline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL86754



ACToR 83-73-8
BindingDB 66035
ChEBI 5950
DrugBank DB09115
eMolecules 536848
EPA CompTox Dashboard DTXSID6023155
FDA SRS 63W7IE88K8
IBM Patent System 721D269FF58F7648585566C873D03C0E
KEGG Ligand C07636
LINCS LSM-25652
Mcule MCULE-6767985681
MolPort MolPort-001-015-429
Nikkaji J4.643D
NMRShiftDB 20208145
PubChem 3728
PubChem: Thomson Pharma 15499605
SureChEMBL SCHEMBL3460
ZINC ZINC03830942

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