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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL112687
CHEMBL112687
Compound Name ACEDOBEN
ChEMBL Synonyms ACEDOBEN
Max Phase 0
Trade Names
Molecular Formula C9H9NO3

Additional synonyms for CHEMBL112687 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)Nc1ccc(cc1)C(=O)O
Standard InChI InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3, ...
Download InChI
Standard InChI Key QCXJEYYXVJIFCE-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL112687

Molecule Features

CHEMBL112687 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 ACEDOBEN
The Cochrane Collaboration ACEDOBEN

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 CHEMBL112687. 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
CHEMBL3858 Carnitine palmitoyltransferase 1A Rattus norvegicus 1.000
CHEMBL1293194 Carnitine O-palmitoyltransferase 1, liver isoform Homo sapiens 1.000
CHEMBL3629 Casein kinase II alpha Homo sapiens 0.999
CHEMBL2055 Retinoic acid receptor alpha Homo sapiens 0.906
CHEMBL3991 Coagulation factor VII Homo sapiens 0.904
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.840
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.809
CHEMBL4618 Leukotriene A4 hydrolase Homo sapiens 0.751
CHEMBL2008 Retinoic acid receptor beta Homo sapiens 0.685
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.614
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.614
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.540
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.504
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.467
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.440
CHEMBL1293267 G-protein coupled receptor 35 Homo sapiens 0.403
CHEMBL2392 DNA polymerase beta Homo sapiens 0.397
CHEMBL2003 Retinoic acid receptor gamma Homo sapiens 0.385
CHEMBL4685 Indoleamine 2,3-dioxygenase Homo sapiens 0.336
CHEMBL2820 Coagulation factor XI Homo sapiens 0.331



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3629 Casein kinase II alpha Homo sapiens 1.000
CHEMBL3858 Carnitine palmitoyltransferase 1A Rattus norvegicus 0.997
CHEMBL1293194 Carnitine O-palmitoyltransferase 1, liver isoform Homo sapiens 0.997
CHEMBL3238 Carnitine palmitoyltransferase 2 Homo sapiens 0.996
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.984
CHEMBL2216739 Carnitine O-palmitoyltransferase 1, muscle isoform Homo sapiens 0.884
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.775
CHEMBL3991 Coagulation factor VII Homo sapiens 0.728
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.720
CHEMBL4037 Carnitine palmitoyltransferase 2 Rattus norvegicus 0.558
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.556
CHEMBL2392 DNA polymerase beta Homo sapiens 0.531
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.415
CHEMBL2008 Retinoic acid receptor beta Homo sapiens 0.408
CHEMBL2055 Retinoic acid receptor alpha Homo sapiens 0.406
CHEMBL1293267 G-protein coupled receptor 35 Homo sapiens 0.403
CHEMBL5847 Aldo-keto reductase family 1 member C2 Homo sapiens 0.363
CHEMBL1741186 Nuclear receptor ROR-gamma Homo sapiens 0.268
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 0.266
CHEMBL4618 Leukotriene A4 hydrolase Homo sapiens 0.262

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
179.2 179.0582 0.58 2 66.4 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.27 - 1.2 -1.67 1 13 0.7

Structural Alerts

There are no structural alerts for CHEMBL112687

Compound Cross References

ChemSpider ChemSpider:QCXJEYYXVJIFCE-UHFFFAOYSA-N
PubChem SID: 144207528 SID: 170466207 SID: 17388806 SID: 85148691
Wikipedia Acedoben

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL112687



ACToR 556-08-1
BindingDB 239165
Brenda 50855 68522 23422 110248 126681 145758
ChEBI 46171
DrugBank DB04500
eMolecules 474340
EPA CompTox Dashboard DTXSID5024392
FDA SRS 04Z20NMK31
IBM Patent System A5AFB19A70481421F40B3323AA746677
Mcule MCULE-9560339064
MolPort MolPort-001-759-845
Nikkaji J95.026B
NMRShiftDB 20036237
PDBe TYZ
PubChem 19266
PubChem: Thomson Pharma 15091593
SureChEMBL SCHEMBL24320
ZINC ZINC000000000226

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