ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL519260
CHEMBL519260
Compound Name MOTRETINIDE
ChEMBL Synonyms MOTRETINIDE | TASMADERM
Max Phase 0
Trade Names
Molecular Formula C23H31NO2

Additional synonyms for CHEMBL519260 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCNC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\c1c(C)cc(OC)c(C)c1C
Standard InChI InChI=1S/C23H31NO2/c1-8-24-23(25)14-17(3)11-9-10-16(2)12-13- ...
Download InChI
Standard InChI Key IYIYMCASGKQOCZ-DJRRULDNSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL519260

Molecule Features

CHEMBL519260 compound icon
Drug Type:Natural Product-derived 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Acne VulgarisD000152EFO:0003894acne0ATC

Clinical Data

ClinicalTrials.gov MOTRETINIDE
The Cochrane Collaboration MOTRETINIDE

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 CHEMBL519260. 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
CHEMBL2004 Retinoid X receptor gamma Homo sapiens 1.000
CHEMBL1870 Retinoid X receptor beta Homo sapiens 1.000
CHEMBL2061 Retinoid X receptor alpha Homo sapiens 1.000
CHEMBL4402 Retinoid X receptor gamma Mus musculus 0.996
CHEMBL4047 Retinoid X receptor beta Mus musculus 0.993
CHEMBL2003 Retinoic acid receptor gamma Homo sapiens 0.992
CHEMBL1822 Inosine-5'-monophosphate dehydrogenase 1 Homo sapiens 0.952
CHEMBL2055 Retinoic acid receptor alpha Homo sapiens 0.894
CHEMBL2073709 Monocarboxylate transporter 1 Rattus norvegicus 0.807
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.671
CHEMBL2186 Carbonic anhydrase XIII Mus musculus 0.660
CHEMBL2002 Inosine-5'-monophosphate dehydrogenase 2 Homo sapiens 0.591
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.506
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.415
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.304
CHEMBL2008 Retinoic acid receptor beta Homo sapiens 0.284
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.256
CHEMBL4026 Signal transducer and activator of transcription 3 Homo sapiens 0.249
CHEMBL5514 Huntingtin Homo sapiens 0.239
CHEMBL250 Platelet activating factor receptor Homo sapiens 0.222



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2004 Retinoid X receptor gamma Homo sapiens 1.000
CHEMBL1870 Retinoid X receptor beta Homo sapiens 1.000
CHEMBL2061 Retinoid X receptor alpha Homo sapiens 1.000
CHEMBL2003 Retinoic acid receptor gamma Homo sapiens 0.998
CHEMBL4402 Retinoid X receptor gamma Mus musculus 0.997
CHEMBL4047 Retinoid X receptor beta Mus musculus 0.992
CHEMBL1915 Tubulin beta-1 chain Homo sapiens 0.982
CHEMBL2008 Retinoic acid receptor beta Homo sapiens 0.964
CHEMBL2055 Retinoic acid receptor alpha Homo sapiens 0.962
CHEMBL3658 Tubulin alpha chain Sus scrofa 0.938
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.898
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.802
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.521
CHEMBL1822 Inosine-5'-monophosphate dehydrogenase 1 Homo sapiens 0.467
CHEMBL2073709 Monocarboxylate transporter 1 Rattus norvegicus 0.388
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.349
CHEMBL3108640 Bromodomain-containing protein 9 Homo sapiens 0.291
CHEMBL2002 Inosine-5'-monophosphate dehydrogenase 2 Homo sapiens 0.282

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
353.5 353.2355 5.22 7 38.33 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.78 5.78 1 26 0.54

Structural Alerts

There are 11 structural alerts for CHEMBL519260. To view alerts please click here.

Compound Cross References

ATC D - DERMATOLOGICALS
D10 - ANTI-ACNE PREPARATIONS
D10A - ANTI-ACNE PREPARATIONS FOR TOPICAL USE
D10AD - Retinoids for topical use in acne
D10AD05 - motretinide

ChemSpider ChemSpider:IYIYMCASGKQOCZ-DJRRULDNSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL519260



ACToR 56281-36-8 54757-59-4
ChEBI 135490
DrugCentral 1849
FDA SRS W786807KL1
Nikkaji J14.532G J3.020.232E
PubChem 6314185
PubChem: Drugs of the Future 12013351
PubChem: Thomson Pharma 16617877
SureChEMBL SCHEMBL3546
ZINC ZINC000003812940

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