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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL290106
CHEMBL290106
Compound Name BITHIONOL
ChEMBL Synonyms Bithionol | Lorothidol | Sodium Bitionolate | Bithionolate Sodium
Max Phase 0
Trade Names
Molecular Formula C12H6Cl4O2S

Additional synonyms for CHEMBL290106 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1c(Cl)cc(Cl)cc1Sc2cc(Cl)cc(Cl)c2O
Standard InChI InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2 ...
Download InChI
Standard InChI Key JFIOVJDNOJYLKP-UHFFFAOYSA-N

Molecule Features

CHEMBL290106 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N 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 2 structural alerts for CHEMBL290106. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL290106

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 CHEMBL290106. 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
CHEMBL330 Glutamate (NMDA) receptor subunit zeta 1 Rattus norvegicus 0.705

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.322
CHEMBL330 Glutamate (NMDA) receptor subunit zeta 1 Rattus norvegicus 0.309
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.248

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
356.1 353.8843 6.12 2 65.76 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 1 2 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.25 - 5.05 3.37 2 19 0.68

Compound Cross References

ATC D - DERMATOLOGICALS
D10 - ANTI-ACNE PREPARATIONS
D10A - ANTI-ACNE PREPARATIONS FOR TOPICAL USE
D10AB - Preparations containing sulfur
D10AB01 - bithionol

P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P02 - ANTHELMINTICS
P02B - ANTITREMATODALS
P02BX - Other antitrematodal agents
P02BX01 - bithionol

ChemSpider ChemSpider:JFIOVJDNOJYLKP-UHFFFAOYSA-N
PubChem SID: 104171365 SID: 144204383 SID: 144207582 SID: 144213236 SID: 170465515 SID: 17389712 SID: 26751444 SID: 50100878 SID: 50123605 SID: 855531 SID: 99234233
Wikipedia Bithionol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL290106



ACToR 97-18-7
BindingDB 36880
ChEBI 3131
DrugBank DB04813
eMolecules 510833
FDA SRS AMT77LS62O
Guide to Pharmacology 2338
IBM Patent System 2D86B2FB1D94BE1EAB8584921067815D
KEGG Ligand C07967
LINCS LSM-2862
Mcule MCULE-6591279983
MolPort MolPort-003-702-306
Nikkaji J4.438E
NMRShiftDB 20200589
PDBe B1T
PubChem 2406
PubChem: Thomson Pharma 15472383
SureChEMBL SCHEMBL64385
ZINC ZINC00608213

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