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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105085
CHEMBL2105085
Compound Name GEFARNATE
ChEMBL Synonyms GEFARNATE | DA 688
Max Phase 3
Trade Names
Molecular Formula C27H44O2

Additional synonyms for CHEMBL2105085 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=CCC\C(=C\CC\C(=C\CCC(=O)OC\C=C(/C)\CCC=C(C)C)\C)\C)C
Standard InChI InChI=1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-1 ...
Download InChI
Standard InChI Key ZPACYDRSPFRDHO-ROBAGEODSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2105085

Molecule Features

CHEMBL2105085 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Cerebrovascular DisordersD002561EFO:0003763cerebrovascular disorder3ClinicalTrials
Peptic UlcerD010437HP:0004398Peptic ulcer3ATC
ATC
Gastroesophageal RefluxD005764EFO:0003948gastroesophageal reflux disease3ATC
ATC

Clinical Data

ClinicalTrials.gov GEFARNATE
The Cochrane Collaboration GEFARNATE

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 CHEMBL2105085. 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
CHEMBL5160 Transient receptor potential cation channel subfamily A member 1 Rattus norvegicus 1.000
CHEMBL3815 Squalene synthetase Rattus norvegicus 1.000
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase Homo sapiens 1.000
CHEMBL3262 Lanosterol synthase Rattus norvegicus 1.000
CHEMBL5011 Transient receptor potential cation channel subfamily M member 8 Rattus norvegicus 1.000
CHEMBL3593 Lanosterol synthase Homo sapiens 0.999
CHEMBL3318 Tyrosinase Agaricus bisporus 0.996
CHEMBL1822 Inosine-5'-monophosphate dehydrogenase 1 Homo sapiens 0.992
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.986
CHEMBL4026 Signal transducer and activator of transcription 3 Homo sapiens 0.837
CHEMBL3338 Squalene synthetase Homo sapiens 0.682
CHEMBL4779 Papain Carica papaya 0.549
CHEMBL2526 Methionine aminopeptidase 1 Saccharomyces cerevisiae S288c 0.541
CHEMBL4143 Calpain 2 Sus scrofa 0.437
CHEMBL3423 Methionine aminopeptidase Escherichia coli K-12 0.370
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.309
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.233



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5160 Transient receptor potential cation channel subfamily A member 1 Rattus norvegicus 1.000
CHEMBL3815 Squalene synthetase Rattus norvegicus 1.000
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase Homo sapiens 1.000
CHEMBL3262 Lanosterol synthase Rattus norvegicus 1.000
CHEMBL5011 Transient receptor potential cation channel subfamily M member 8 Rattus norvegicus 1.000
CHEMBL3593 Lanosterol synthase Homo sapiens 1.000
CHEMBL1822 Inosine-5'-monophosphate dehydrogenase 1 Homo sapiens 0.995
CHEMBL3318 Tyrosinase Agaricus bisporus 0.981
CHEMBL5189 Sialidase Clostridium perfringens 0.976
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.904
CHEMBL3321 Monoglyceride lipase Rattus norvegicus 0.800
CHEMBL3338 Squalene synthetase Homo sapiens 0.536
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.472
CHEMBL4699 Isoprenylcysteine carboxyl methyltransferase Homo sapiens 0.397
CHEMBL4026 Signal transducer and activator of transcription 3 Homo sapiens 0.282
CHEMBL4779 Papain Carica papaya 0.270
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.267
CHEMBL3569 Squalene-hopene cyclase Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius) 0.262
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.256
CHEMBL2526 Methionine aminopeptidase 1 Saccharomyces cerevisiae S288c 0.231

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
400.7 400.3341 8.42 14 26.3 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 1 2 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 9.7 9.7 0 29 0.22

Structural Alerts

There are 4 structural alerts for CHEMBL2105085. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A02 - DRUGS FOR ACID RELATED DISORDERS
A02B - DRUGS FOR PEPTIC ULCER AND GASTRO-OESOPHAGEAL REFLUX DISEASE (GORD)
A02BX - Other drugs for peptic ulcer and gastro-oesophageal reflux disease (GORD)
A02BX07 - gefarnate

A - ALIMENTARY TRACT AND METABOLISM
A02 - DRUGS FOR ACID RELATED DISORDERS
A02B - DRUGS FOR PEPTIC ULCER AND GASTRO-OESOPHAGEAL REFLUX DISEASE (GORD)
A02BX - Other drugs for peptic ulcer and gastro-oesophageal reflux disease (GORD)
A02BX77 - gefarnate, combinations with psycholeptics

ChemSpider ChemSpider:ZPACYDRSPFRDHO-ROBAGEODSA-N
PubChem SID: 144206536 SID: 170465908

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105085



ACToR 30462-47-6
ChEBI 31646
ChemicalBook CB2875370
DrugBank DB12079
DrugCentral 1281
EPA CompTox Dashboard DTXSID0048636
FDA SRS 1ISE2Y6ULA
MolPort MolPort-006-109-235
Nikkaji J445.674B J1.364A J318.296G
PubChem 5282182
PubChem: Thomson Pharma 14781318
SureChEMBL SCHEMBL148495
ZINC ZINC000003872668

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