ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL285852
CHEMBL285852
Compound Name ACRONINE
ChEMBL Synonyms ACRONINE | COMPOUND 42339
Max Phase 0
Trade Names
Molecular Formula C20H19NO3

Additional synonyms for CHEMBL285852 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2OC(C)(C)C=Cc2c3N(C)c4ccccc4C(=O)c13
Standard InChI InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18 ...
Download InChI
Standard InChI Key SMPZPKRDRQOOHT-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL285852

Molecule Features

CHEMBL285852 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov ACRONINE
The Cochrane Collaboration ACRONINE

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 CHEMBL285852. 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
CHEMBL2428 Myosin light chain kinase, smooth muscle Homo sapiens 1.000
CHEMBL2708 Mitogen-activated protein kinase kinase kinase 11 Homo sapiens 0.995
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.983
CHEMBL3959 Quinone reductase 2 Homo sapiens 0.976
CHEMBL2872 Mitogen-activated protein kinase kinase kinase 9 Homo sapiens 0.883
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.701
CHEMBL3604 Protein kinase C gamma Rattus norvegicus 0.548
CHEMBL2801 CaM kinase II delta Homo sapiens 0.482
CHEMBL1075280 Dual specificity protein kinase CLK1 Mus musculus 0.426
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.334
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.283
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.202



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2428 Myosin light chain kinase, smooth muscle Homo sapiens 1.000
CHEMBL3784 Histone acetyltransferase p300 Homo sapiens 0.999
CHEMBL5255 Toll-like receptor 4 Homo sapiens 0.999
CHEMBL3959 Quinone reductase 2 Homo sapiens 0.999
CHEMBL3623 Quinone reductase 1) Homo sapiens 0.993
CHEMBL4376 Dual-specificity tyrosine-phosphorylation regulated kinase 2 Homo sapiens 0.971
CHEMBL2708 Mitogen-activated protein kinase kinase kinase 11 Homo sapiens 0.947
CHEMBL2366 Trypsin Sus scrofa 0.860
CHEMBL3604 Protein kinase C gamma Rattus norvegicus 0.633
CHEMBL1075280 Dual specificity protein kinase CLK1 Mus musculus 0.580
CHEMBL2872 Mitogen-activated protein kinase kinase kinase 9 Homo sapiens 0.552
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.530
CHEMBL2689 Macrophage-stimulating protein receptor Homo sapiens 0.405
CHEMBL2801 CaM kinase II delta Homo sapiens 0.399
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.343
CHEMBL5189 Sialidase Clostridium perfringens 0.313
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.310
CHEMBL5514 Huntingtin Homo sapiens 0.289
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.254
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.239

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
321.4 321.1365 3.88 1 40.46 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.85 3.85 3 24 0.64

Structural Alerts

There are 1 structural alerts for CHEMBL285852. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SMPZPKRDRQOOHT-UHFFFAOYSA-N
PubChem SID: 473612

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL285852



ACToR 7008-42-6
ChEBI 2437
EPA CompTox Dashboard DTXSID0020026
FDA SRS QE0G097358
IBM Patent System 6E807D24FA31F27386523A18138E3182
KEGG Ligand C10632
Metabolights MTBLC2437
Nikkaji J8.881A
PubChem 345512
PubChem: Thomson Pharma 14950869
SureChEMBL SCHEMBL11499
ZINC ZINC000004098812

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