ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201147
CHEMBL1201147
Compound Name OCTOCRYLENE
ChEMBL Synonyms OCTOCRILENE | OCTOCRYLENE
Max Phase 4 (Approved)
Trade Names
Molecular Formula C24H27NO2

Additional synonyms for CHEMBL1201147 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC(CC)COC(=O)C(=C(c1ccccc1)c2ccccc2)C#N
Standard InChI InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23( ...
Download InChI
Standard InChI Key FMJSMJQBSVNSBF-UHFFFAOYSA-N

Sources

  • Orange Book
  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1201147

Molecule Features

CHEMBL1201147 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Over-The-Counter

Clinical Data

ClinicalTrials.gov OCTOCRYLENE
The Cochrane Collaboration OCTOCRYLENE

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 CHEMBL1201147. 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
CHEMBL4072 Cathepsin B Homo sapiens 0.926
CHEMBL268 Cathepsin K Homo sapiens 0.906
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.234

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4072 Cathepsin B Homo sapiens 0.871
CHEMBL268 Cathepsin K Homo sapiens 0.846
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.619
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.293
CHEMBL3837 Cathepsin L Homo sapiens 0.250

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
361.5 361.2042 5.77 9 50.09 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 1 3 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 6.89 6.89 2 27 0.32

Structural Alerts

There are 6 structural alerts for CHEMBL1201147. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FMJSMJQBSVNSBF-UHFFFAOYSA-N
DailyMed octocrylene
PubChem SID: 144204704 SID: 144207434 SID: 170464719 SID: 17389332 SID: 29215118 SID: 85147156
Wikipedia Octocrylene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201147



ACToR 149984-83-8 6197-30-4
BindingDB 74416
ChEBI 135526
ChemicalBook CB3218114
DrugCentral 3395
eMolecules 506205
EPA CompTox Dashboard DTXSID9025299
IBM Patent System 0C110739C7B323E9AD62408F62F29654 89680F92F131FC40984EBD59125E892D
Mcule MCULE-9077867311
MolPort MolPort-003-932-341
Nikkaji J8.358E
PubChem 22571
PubChem: Thomson Pharma 14876870
SureChEMBL SCHEMBL16483

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