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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL453805
CHEMBL453805
Compound Name PENTOSALEN
ChEMBL Synonyms PENTOSALEN
Max Phase 0
Trade Names
Molecular Formula C16H14O4

Additional synonyms for CHEMBL453805 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=CCOc1c2OC(=O)C=Cc2cc3ccoc13)C
Standard InChI InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4 ...
Download InChI
Standard InChI Key OLOOJGVNMBJLLR-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL453805

Molecule Features

CHEMBL453805 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov PENTOSALEN
The Cochrane Collaboration PENTOSALEN

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 CHEMBL453805. 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
CHEMBL2039 Monoamine oxidase B Homo sapiens 0.942
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.916
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.870
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.365
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.307
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.307
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.289
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.257
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.238
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.233
CHEMBL5514 Huntingtin Homo sapiens 0.228



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3912 Carbonic anhydrase XIII Homo sapiens 0.994
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.964
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.883
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.882
CHEMBL4801 Caspase-1 Homo sapiens 0.880
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.872
CHEMBL2039 Monoamine oxidase B Homo sapiens 0.821
CHEMBL1951 Monoamine oxidase A Homo sapiens 0.814
CHEMBL4818 Voltage-gated potassium channel subunit Kv1.3 Mus musculus 0.729
CHEMBL2186 Carbonic anhydrase XIII Mus musculus 0.698
CHEMBL5973 Carbonic anhydrase 15 Mus musculus 0.556
CHEMBL5189 Sialidase Clostridium perfringens 0.462
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.399
CHEMBL2885 Carbonic anhydrase III Homo sapiens 0.386
CHEMBL5514 Huntingtin Homo sapiens 0.325
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.308
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.301
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.288
CHEMBL2392 DNA polymerase beta Homo sapiens 0.251
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.222

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
270.3 270.0892 3.65 3 48.67 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.98 2.98 2 20 0.49

Structural Alerts

There are 7 structural alerts for CHEMBL453805. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OLOOJGVNMBJLLR-UHFFFAOYSA-N
PubChem SID: 144206730 SID: 170466682 SID: 22405461 SID: 26749125 SID: 90341575
Wikipedia Imperatorin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL453805



ACToR 482-44-0
BindingDB 50308719
Brenda 11559
ChEBI 5885
eMolecules 872516
EPA CompTox Dashboard DTXSID8048737
FDA SRS K713N25C78
Human Metabolome Database HMDB0034376
IBM Patent System C6050520709EE934F9459805DB8979C0
KEGG Ligand C09269
LINCS LSM-2140
Mcule MCULE-3248623364
Metabolights MTBLC5885
MolPort MolPort-000-881-264
Nikkaji J25.135F
NMRShiftDB 10017720
PubChem 10212
PubChem: Thomson Pharma 14824077
SureChEMBL SCHEMBL50437
ZINC ZINC000000001904

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