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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2103825
CHEMBL2103825
Compound Name CETILISTAT
ChEMBL Synonyms CETILISTAT | ATL-962
Max Phase 2
Trade Names
Molecular Formula C25H39NO3

Additional synonyms for CHEMBL2103825 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCCCCCCCCCOC1=Nc2ccc(C)cc2C(=O)O1
Standard InChI InChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19- ...
Download InChI
Standard InChI Key MVCQKIKWYUURMU-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2103825

Molecule Features

CHEMBL2103825 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
ObesityD009765EFO:0001073obesity1ClinicalTrials

Clinical Data

ClinicalTrials.gov CETILISTAT
The Cochrane Collaboration CETILISTAT

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2103825. 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
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.809
CHEMBL2243 Anandamide amidohydrolase Homo sapiens 0.764
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.412

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.863
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.764
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.683
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.544
CHEMBL2243 Anandamide amidohydrolase Homo sapiens 0.312

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
401.6 401.293 7.36 16 52.33 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 1 4 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.96 9.74 9.74 2 29 0.28

Structural Alerts

There are 10 structural alerts for CHEMBL2103825. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MVCQKIKWYUURMU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2103825



ACToR 282526-98-1 335149-24-1
ChEBI 134721
ChemicalBook CB31012078
DrugBank DB06586
DrugCentral 4886
eMolecules 36554253
EPA CompTox Dashboard DTXSID90182506
FDA SRS LC5G1JUA39
IBM Patent System B408F8FDDE355EDE24BA4C8CD1D15C64
MolPort MolPort-005-943-563
Nikkaji J2.630.999I
PubChem 9952916
PubChem: Drugs of the Future 81044360
PubChem: Thomson Pharma 14928313
SureChEMBL SCHEMBL367612
ZINC ZINC000014128264

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