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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL546257
CHEMBL546257
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H33Cl2N3O2

Additional synonyms for CHEMBL546257 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O.Cl.CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13
Standard InChI InChI=1S/C23H30ClN3O.ClH.H2O/c1-5-27(6-2)13-7-8-16(3)25-23-1 ...
Download InChI
Standard InChI Key SHUFTPHVWKTNFH-UHFFFAOYSA-N

Sources

  • GSK Malaria Screening
  • PubChem BioAssays
  • St Jude Leishmania Screening

Alternate Forms of Compound in ChEMBL


CHEMBL546257

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 CHEMBL546257. 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
CHEMBL4768 Acetylcholinesterase Bos taurus 0.998
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.982
CHEMBL1919 Voltage-gated calcium channel alpha2/delta subunit 1 Homo sapiens 0.955
CHEMBL5077 Butyrylcholinesterase Equus caballus 0.886
CHEMBL5763 Cholinesterase Equus caballus 0.833
CHEMBL220 Acetylcholinesterase Homo sapiens 0.571
CHEMBL2414 C-C chemokine receptor type 4 Homo sapiens 0.285
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.269



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5131 Trypanothione reductase Trypanosoma cruzi 1.000
CHEMBL2414 C-C chemokine receptor type 4 Homo sapiens 1.000
CHEMBL1919 Voltage-gated calcium channel alpha2/delta subunit 1 Homo sapiens 1.000
CHEMBL4768 Acetylcholinesterase Bos taurus 0.999
CHEMBL5763 Cholinesterase Equus caballus 0.998
CHEMBL220 Acetylcholinesterase Homo sapiens 0.990
CHEMBL2535 Glucose transporter Homo sapiens 0.990
CHEMBL4697 Hexose transporter 1 Plasmodium falciparum 0.988
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.973
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.881
CHEMBL5077 Butyrylcholinesterase Equus caballus 0.851
CHEMBL3959 Quinone reductase 2 Homo sapiens 0.550

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
400 399.2077 5.67 9 37.39 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.47 5.59 2.29 3 28 0.47

Structural Alerts

There are 6 structural alerts for CHEMBL546257. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SHUFTPHVWKTNFH-UHFFFAOYSA-N
PubChem SID: 26719731 SID: 50125713

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL546257



PubChem 23581813

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