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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1609
CHEMBL1609
Compound Name MANDELIC ACID
ChEMBL Synonyms MANDELIC ACID
Max Phase 4 (Approved)
Trade Names
Molecular Formula C8H8O3

Additional synonyms for CHEMBL1609 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(C(=O)O)c1ccccc1
Standard InChI InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,1 ...
Download InChI
Standard InChI Key IWYDHOAUDWTVEP-UHFFFAOYSA-N

Sources

  • British National Formulary
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1609

Molecule Features

CHEMBL1609 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov MANDELIC ACID
The Cochrane Collaboration MANDELIC ACID

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 CHEMBL1609. 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
CHEMBL1944 Neprilysin Homo sapiens 0.983
CHEMBL3768 Neprilysin Oryctolagus cuniculus 0.965
CHEMBL2590 Aminopeptidase N Sus scrofa 0.927
CHEMBL3369 Neprilysin Rattus norvegicus 0.761
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.572
CHEMBL3180 Carboxylesterase 2 Homo sapiens 0.561
CHEMBL2625 Angiotensin-converting enzyme Rattus norvegicus 0.351
CHEMBL2016 Coagulation factor IX Homo sapiens 0.332
CHEMBL4074 Angiotensin-converting enzyme Oryctolagus cuniculus 0.270
CHEMBL4761 C3a anaphylatoxin chemotactic receptor Homo sapiens 0.251
CHEMBL4791 Endothelin-converting enzyme 1 Homo sapiens 0.244
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 0.207



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3768 Neprilysin Oryctolagus cuniculus 0.975
CHEMBL1944 Neprilysin Homo sapiens 0.963
CHEMBL2590 Aminopeptidase N Sus scrofa 0.952
CHEMBL2146302 Glutaminase kidney isoform, mitochondrial Homo sapiens 0.821
CHEMBL3180 Carboxylesterase 2 Homo sapiens 0.707
CHEMBL3369 Neprilysin Rattus norvegicus 0.664
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.564
CHEMBL2625 Angiotensin-converting enzyme Rattus norvegicus 0.364
CHEMBL1907 Aminopeptidase N Homo sapiens 0.333
CHEMBL4791 Endothelin-converting enzyme 1 Homo sapiens 0.320
CHEMBL4074 Angiotensin-converting enzyme Oryctolagus cuniculus 0.275
CHEMBL4761 C3a anaphylatoxin chemotactic receptor Homo sapiens 0.238
CHEMBL2016 Coagulation factor IX Homo sapiens 0.213

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
152.2 152.0473 0.84 2 57.53 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.41 - .55 -3.12 1 11 0.66

Structural Alerts

There are no structural alerts for CHEMBL1609

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J01 - ANTIBACTERIALS FOR SYSTEMIC USE
J01X - OTHER ANTIBACTERIALS
J01XX - Other antibacterials
J01XX06 - mandelic acid

B - BLOOD AND BLOOD FORMING ORGANS
B05 - BLOOD SUBSTITUTES AND PERFUSION SOLUTIONS
B05C - IRRIGATING SOLUTIONS
B05CA - Antiinfectives
B05CA06 - mandelic acid

ChemSpider ChemSpider:IWYDHOAUDWTVEP-UHFFFAOYSA-N
PubChem SID: 26513818 SID: 29217780 SID: 29217781 SID: 29218027 SID: 56422214
Wikipedia Mandelic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1609



ACToR 90-64-2 15769-78-5 17199-29-0 611-71-2
BindingDB 92715
ChEBI 35825
DrugCentral 1629
eMolecules 525524
EPA CompTox Dashboard DTXSID6023234
IBM Patent System D80F05FA104FA45211E59FB7F45F94FD
Mcule MCULE-3206518139
Metabolights MTBLC35825
MolPort MolPort-000-144-484
Nikkaji J2.433.033H J3.918G J2.433.034F
NMRShiftDB 10005707
PubChem 1292
PubChem: Thomson Pharma 15194756
SureChEMBL SCHEMBL1050

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