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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL486174
CHEMBL486174
Compound Name PECILOCIN
ChEMBL Synonyms VARIOTIN | PECILOCIN
Max Phase 0
Trade Names
Molecular Formula C17H25NO3

Additional synonyms for CHEMBL486174 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCC[C@@H](O)\C=C(/C)\C=C\C=C\C(=O)N1CCCC1=O
Standard InChI InChI=1S/C17H25NO3/c1-3-4-9-15(19)13-14(2)8-5-6-10-16(20)18- ...
Download InChI
Standard InChI Key ZYPGADGCNXOUJP-CXVPHVKISA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL486174

Molecule Features

CHEMBL486174 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov PECILOCIN
The Cochrane Collaboration PECILOCIN

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 CHEMBL486174. 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
CHEMBL1881 Prostanoid EP2 receptor Homo sapiens 0.999
CHEMBL2488 Prostanoid EP2 receptor Mus musculus 0.998
CHEMBL4086 Prostanoid EP4 receptor Rattus norvegicus 0.997
CHEMBL2489 Prostanoid EP4 receptor Mus musculus 0.980
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 0.955
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.815
CHEMBL4909 Prostanoid EP2 receptor Rattus norvegicus 0.747
CHEMBL2061 Retinoid X receptor alpha Homo sapiens 0.628
CHEMBL4035 Prolyl endopeptidase Rattus norvegicus 0.421
CHEMBL2857 Human rhinovirus A protease Human rhinovirus sp. 0.415



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2488 Prostanoid EP2 receptor Mus musculus 1.000
CHEMBL4086 Prostanoid EP4 receptor Rattus norvegicus 0.998
CHEMBL2181 Prostanoid EP1 receptor Mus musculus 0.998
CHEMBL2489 Prostanoid EP4 receptor Mus musculus 0.996
CHEMBL4909 Prostanoid EP2 receptor Rattus norvegicus 0.995
CHEMBL1881 Prostanoid EP2 receptor Homo sapiens 0.994
CHEMBL4804 Dual specificity phosphatase Cdc25B Homo sapiens 0.991
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 0.957
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.903
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 0.875
CHEMBL2857 Human rhinovirus A protease Human rhinovirus sp. 0.785
CHEMBL3037 Cannabinoid CB1 receptor Mus musculus 0.612
CHEMBL4860 Apoptosis regulator Bcl-2 Homo sapiens 0.385
CHEMBL4035 Prolyl endopeptidase Rattus norvegicus 0.299
CHEMBL2061 Retinoid X receptor alpha Homo sapiens 0.249
CHEMBL2782 Acyl coenzyme A:cholesterol acyltransferase 1 Homo sapiens 0.228

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
291.4 291.1834 2.82 7 57.61 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.94 1.94 0 21 0.58

Structural Alerts

There are 8 structural alerts for CHEMBL486174. To view alerts please click here.

Compound Cross References

ATC D - DERMATOLOGICALS
D01 - ANTIFUNGALS FOR DERMATOLOGICAL USE
D01A - ANTIFUNGALS FOR TOPICAL USE
D01AA - Antibiotics
D01AA04 - pecilocin

ChemSpider ChemSpider:ZYPGADGCNXOUJP-CXVPHVKISA-N
Wikipedia Pecilocin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL486174



BindingDB 50448688
ChEBI 32289
DrugCentral 3419
FDA SRS TSA7W27MF8
KEGG Ligand C12905
Nikkaji J10.972J
PubChem 5282176
SureChEMBL SCHEMBL148980
ZINC ZINC000004214101

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