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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1572280
CHEMBL1572280
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C49H43N3O6

Additional synonyms for CHEMBL1572280 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)c1ccc2c(ccc(\C=C\c3cc(C)n(c3C)c4ccccc4)[n+]2C)c1.OC(=O) ...
Download SMILES
Standard InChI InChI=1S/C26H28N3.C23H16O6/c1-19-17-21(20(2)29(19)24-9-7-6-8 ...
Download InChI
Standard InChI Key ZFWFZMYQXOKWIY-UHFFFAOYSA-M

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1572280

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 CHEMBL1572280. 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
CHEMBL1075322 G-protein coupled receptor 55 Homo sapiens 0.999
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 0.998
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.996
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.981
CHEMBL1075051 Dihydrofolate reductase Bos taurus 0.975
CHEMBL1981 Insulin receptor Homo sapiens 0.879
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.846
CHEMBL6152 Alpha-synuclein Homo sapiens 0.795
CHEMBL5514 Huntingtin Homo sapiens 0.743
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.697
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.625
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.569
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.548
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.264
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.218
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.211



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1741179 Probable DNA dC->dU-editing enzyme APOBEC-3A Homo sapiens 1.000
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.967
CHEMBL5514 Huntingtin Homo sapiens 0.943
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.942
CHEMBL1293266 Nucleotide-binding oligomerization domain-containing protein 2 Homo sapiens 0.931
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.929
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.872
CHEMBL1075051 Dihydrofolate reductase Bos taurus 0.844
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.838
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.780
CHEMBL1075322 G-protein coupled receptor 55 Homo sapiens 0.566
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.564
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.545
CHEMBL3411 Prenyl protein specific protease Homo sapiens 0.508
CHEMBL6152 Alpha-synuclein Homo sapiens 0.426
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 0.417
CHEMBL1293255 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens 0.210

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
382.5 382.2283 6.24 4 12.05 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.47 1.51 1.51 4 29 0.38

Structural Alerts

There are 4 structural alerts for CHEMBL1572280. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZFWFZMYQXOKWIY-UHFFFAOYSA-M
PubChem SID: 26748230 SID: 56463155

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1572280



PubChem 54713170 54736625

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