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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2107556
CHEMBL2107556
Compound Name BIOALLETHRIN
ChEMBL Synonyms BIOALLETHRIN
Max Phase 0
Trade Names
Molecular Formula C19H26O3

Additional synonyms for CHEMBL2107556 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=CC1[C@@H](C(=O)O[C@@H]2CC(=O)C(=C2C)CC=C)C1(C)C)C
Standard InChI InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17- ...
Download InChI
Standard InChI Key ZCVAOQKBXKSDMS-XMKPYSNPSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2107556

Molecule Features

CHEMBL2107556 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov BIOALLETHRIN
The Cochrane Collaboration BIOALLETHRIN

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2107556. 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
CHEMBL299 Protein kinase C alpha Homo sapiens 0.998
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.909
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.749
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.700
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.619
CHEMBL2065 Beta-lactamase TEM Escherichia coli 0.577
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.221



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL299 Protein kinase C alpha Homo sapiens 1.000
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.998
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.985
CHEMBL4114 Beta-lactamase Staphylococcus aureus 0.966
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.919
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.796
CHEMBL5189 Sialidase Clostridium perfringens 0.605
CHEMBL2065 Beta-lactamase TEM Escherichia coli 0.298
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.297
CHEMBL4521 Cytochrome P450 24A1 Homo sapiens 0.248

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
302.4 302.1882 4.04 6 43.37 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.62 4.62 0 22 0.55

Structural Alerts

There are 6 structural alerts for CHEMBL2107556. To view alerts please click here.

Compound Cross References

ATC P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P03 - ECTOPARASITICIDES, INCL. SCABICIDES, INSECTICIDES AND REPELLENTS
P03A - ECTOPARASITICIDES, INCL. SCABICIDES
P03AC - Pyrethrines, incl. synthetic compounds
P03AC52 - bioallethrin, combinations

P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P03 - ECTOPARASITICIDES, INCL. SCABICIDES, INSECTICIDES AND REPELLENTS
P03A - ECTOPARASITICIDES, INCL. SCABICIDES
P03AC - Pyrethrines, incl. synthetic compounds
P03AC02 - bioallethrin

IRAC A - NERVE ACTION
A3 - SODIUM CHANNEL MODULATORS
A33A - PYRETHROIDS, PYRETHRINS
A33A6 - BIOALLETHRIN
ChemSpider ChemSpider:ZCVAOQKBXKSDMS-XMKPYSNPSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2107556



PubChem 70687306

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