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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
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 0.999
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.998
CHEMBL1075051 Dihydrofolate reductase Bos taurus 0.997
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.985
CHEMBL1075322 G-protein coupled receptor 55 Homo sapiens 0.984
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.968
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.901
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.892
CHEMBL5514 Huntingtin Homo sapiens 0.823
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.804
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.798
CHEMBL3797 Serine-protein kinase ATM Homo sapiens 0.573
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.477
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.309
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.302
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.295



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 0.975
CHEMBL5514 Huntingtin Homo sapiens 0.953
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.950
CHEMBL1293266 Nucleotide-binding oligomerization domain-containing protein 2 Homo sapiens 0.948
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.943
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.900
CHEMBL3797 Serine-protein kinase ATM Homo sapiens 0.867
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.867
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.823
CHEMBL1075051 Dihydrofolate reductase Bos taurus 0.609
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.595
CHEMBL1741221 Cysteine protease ATG4B Homo sapiens 0.570
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.542
CHEMBL1287628 NADPH oxidase 1 Homo sapiens 0.459
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 0.442
CHEMBL3411 Prenyl protein specific protease Homo sapiens 0.352
CHEMBL1075322 G-protein coupled receptor 55 Homo sapiens 0.271
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.228
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.210

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
382.5 382.2278 5.31 4 12.05 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 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 0.44

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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