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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

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL453805

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
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.971
CHEMBL2039 Monoamine oxidase B Homo sapiens 0.921
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.903
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.339
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.274
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.238
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.234
CHEMBL4633 Voltage-gated potassium channel subunit Kv1.3 Homo sapiens 0.224



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3912 Carbonic anhydrase XIII Homo sapiens 0.992
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.978
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.970
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.956
CHEMBL4801 Caspase-1 Homo sapiens 0.889
CHEMBL2039 Monoamine oxidase B Homo sapiens 0.837
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.806
CHEMBL1951 Monoamine oxidase A Homo sapiens 0.749
CHEMBL5973 Carbonic anhydrase 15 Mus musculus 0.500
CHEMBL2186 Carbonic anhydrase XIII Mus musculus 0.487
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.327
CHEMBL2885 Carbonic anhydrase III Homo sapiens 0.327
CHEMBL5189 Sialidase Clostridium perfringens 0.322
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.279
CHEMBL5514 Huntingtin Homo sapiens 0.265
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.252
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.230
CHEMBL2392 DNA polymerase beta Homo sapiens 0.205

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

Compound Cross References

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

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL453805



ACToR 482-44-0
BindingDB 50308719
ChEBI 5885
eMolecules 872516
EPA CompTox Dashboard DTXSID8048737
FDA SRS K713N25C78
Human Metabolome Database HMDB34376
IBM Patent System C6050520709EE934F9459805DB8979C0
KEGG Ligand C09269
LINCS LSM-2140
Mcule MCULE-3248623364
MolPort MolPort-000-881-264
Nikkaji J25.135F
NMRShiftDB 10017720
PubChem 10212
PubChem: Thomson Pharma 14824077
SureChEMBL SCHEMBL50437
ZINC ZINC00001904

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