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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1289
CHEMBL1289
Compound Name HALOPROGIN
ChEMBL Synonyms HALOTEX | M-1028 | HALOPROGIN
Max Phase 4 (Approved)
Trade Names HALOTEX
Molecular Formula C9H4Cl3IO

Additional synonyms for CHEMBL1289 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1cc(Cl)c(OCC#CI)cc1Cl
Standard InChI InChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H ...
Download InChI
Standard InChI Key CTETYYAZBPJBHE-UHFFFAOYSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1289

Molecule Features

CHEMBL1289 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Cell membrane inhibitor Cell membrane PubMed

Clinical Data

ClinicalTrials.gov HALOPROGIN
The Cochrane Collaboration HALOPROGIN

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 CHEMBL1289. 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
CHEMBL2366512 Protoporphyrinogen IX oxidase Zea mays 0.492
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.400
CHEMBL1824 Receptor protein-tyrosine kinase erbB-2 Homo sapiens 0.261
CHEMBL3009 Receptor protein-tyrosine kinase erbB-4 Homo sapiens 0.251
CHEMBL203 Epidermal growth factor receptor erbB1 Homo sapiens 0.233

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3009 Receptor protein-tyrosine kinase erbB-4 Homo sapiens 0.347
CHEMBL267 Tyrosine-protein kinase SRC Homo sapiens 0.300
CHEMBL1824 Receptor protein-tyrosine kinase erbB-2 Homo sapiens 0.210

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
361.4 359.8372 4.73 3 9.23 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.53 5.53 1 14 0.43

Structural Alerts

There are 6 structural alerts for CHEMBL1289. To view alerts please click here.

Compound Cross References

ATC D - DERMATOLOGICALS
D01 - ANTIFUNGALS FOR DERMATOLOGICAL USE
D01A - ANTIFUNGALS FOR TOPICAL USE
D01AE - Other antifungals for topical use
D01AE11 - haloprogin

ChemSpider ChemSpider:CTETYYAZBPJBHE-UHFFFAOYSA-N
PubChem SID: 144206294 SID: 225144320 SID: 50125846
Wikipedia Haloprogin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1289



ACToR 777-11-7
BindingDB 50194601
Brenda 24564
ChEBI 5614
DrugBank DB00793
DrugCentral 1355
eMolecules 33506999
EPA CompTox Dashboard DTXSID9046865
FDA SRS AIU7053OWL
Human Metabolome Database HMDB0014931
IBM Patent System C71F3266E2130439BAB535BCEFC931A5
LINCS LSM-5310
Nikkaji J3.326J
PharmGKB PA164768737
PubChem 3561
PubChem: Thomson Pharma 14953597
SureChEMBL SCHEMBL3649
ZINC ZINC000001530649

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