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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL46469
CHEMBL46469
Compound Name ANTHRALIN
ChEMBL Synonyms LASAN | PSORIN FTE | PSORIN | DRITHOSCALP | DRITHOCREME | DITHROCREAM HP | DITHRANOL | ALPHODITH | PSORADRATE | DITHROCREAM | MICANOL | STIE-LASAN | DITHROCREAM FTE | ANTHRA-DERM | ANTRADERM | ANTHRALIN
Max Phase 4 (Approved)
Trade Names ANTHRA-DERM | ANTRADERM | DITHROCREAM FTE | MICANOL | STIE-LASAN | DITHROCREAM | LASAN | PSORADRATE | DRITHOCREME | DRITHOSCALP | PSORIN | PSORIN FTE | ALPHODITH | DITHROCREAM HP
Molecular Formula C14H10O3

Additional synonyms for CHEMBL46469 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1cccc2Cc3cccc(O)c3C(=O)c12
Standard InChI InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17) ...
Download InChI
Standard InChI Key NUZWLKWWNNJHPT-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL46469

Molecule Features

CHEMBL46469 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:N Black Box:N Availability Type:Unknown

Mechanism of Action

Mechanism of Action ChEMBL Target References
Unknown Not Available PubMed PubMed PubMed PubMed PubMed PubMed PubMed PubMed PubMed

Clinical Data

ClinicalTrials.gov ANTHRALIN
The Cochrane Collaboration ANTHRALIN

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 CHEMBL46469. 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
CHEMBL3181 Estradiol 17-beta-dehydrogenase 1 Homo sapiens 0.949
CHEMBL2056 Dopamine D1 receptor Homo sapiens 0.620
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.600
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.419
CHEMBL3223 Serotonin 7 (5-HT7) receptor Rattus norvegicus 0.252

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2980 Arachidonate 5-lipoxygenase Bos taurus 1.000
CHEMBL3181 Estradiol 17-beta-dehydrogenase 1 Homo sapiens 0.848
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.639
CHEMBL2056 Dopamine D1 receptor Homo sapiens 0.573
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.499
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.423
CHEMBL2789 Estradiol 17-beta-dehydrogenase 2 Homo sapiens 0.367
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.290
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.257

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
226.2 226.063 2.23 0 57.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.16 - 5.93 5.43 2 17 0.62

Structural Alerts

There are 1 structural alerts for CHEMBL46469. To view alerts please click here.

Compound Cross References

ATC D - DERMATOLOGICALS
D05 - ANTIPSORIATICS
D05A - ANTIPSORIATICS FOR TOPICAL USE
D05AC - Antracen derivatives
D05AC51 - dithranol, combinations

D - DERMATOLOGICALS
D05 - ANTIPSORIATICS
D05A - ANTIPSORIATICS FOR TOPICAL USE
D05AC - Antracen derivatives
D05AC01 - dithranol

ChemSpider ChemSpider:NUZWLKWWNNJHPT-UHFFFAOYSA-N
PubChem SID: 144204666 SID: 144209049 SID: 144210610 SID: 170466655 SID: 17389175 SID: 26747336 SID: 57260153 SID: 98251
Wikipedia Dithranol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL46469



ACToR 1143-38-0
BindingDB 50041802
Brenda 155183
ChEBI 37510
ChemicalBook CB4170871
DrugBank DB11157
DrugCentral 226
eMolecules 478051
EPA CompTox Dashboard DTXSID7024538
FDA SRS U8CJK0JH5M
IBM Patent System 4BB9972400671C56B5189B5CA3075E53
KEGG Ligand C06831
LINCS LSM-6530
Mcule MCULE-8492759735
MolPort MolPort-001-792-502
Nikkaji J5.224H
NMRShiftDB 20055854
PubChem 2202
PubChem: Thomson Pharma 14822802
SureChEMBL SCHEMBL3197
ZINC ZINC000000001322

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