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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 0.990
CHEMBL3768 Neprilysin Oryctolagus cuniculus 0.979
CHEMBL3369 Neprilysin Rattus norvegicus 0.972
CHEMBL2590 Aminopeptidase N Sus scrofa 0.943
CHEMBL3180 Carboxylesterase 2 Homo sapiens 0.742
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.703
CHEMBL2787 Metabotropic glutamate receptor 4 Rattus norvegicus 0.565
CHEMBL2625 Angiotensin-converting enzyme Rattus norvegicus 0.518
CHEMBL2146302 Glutaminase kidney isoform, mitochondrial Homo sapiens 0.456
CHEMBL4074 Angiotensin-converting enzyme Oryctolagus cuniculus 0.442
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.408
CHEMBL4791 Endothelin-converting enzyme 1 Homo sapiens 0.324
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.288
CHEMBL268 Cathepsin K Homo sapiens 0.265
CHEMBL209 Trypsin I Homo sapiens 0.254
CHEMBL3991 Coagulation factor VII Homo sapiens 0.241
CHEMBL1907 Aminopeptidase N Homo sapiens 0.227
CHEMBL243 Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 0.226



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3768 Neprilysin Oryctolagus cuniculus 0.983
CHEMBL1944 Neprilysin Homo sapiens 0.975
CHEMBL3369 Neprilysin Rattus norvegicus 0.946
CHEMBL2590 Aminopeptidase N Sus scrofa 0.935
CHEMBL2787 Metabotropic glutamate receptor 4 Rattus norvegicus 0.802
CHEMBL2146302 Glutaminase kidney isoform, mitochondrial Homo sapiens 0.731
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.666
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.655
CHEMBL3180 Carboxylesterase 2 Homo sapiens 0.595
CHEMBL1907 Aminopeptidase N Homo sapiens 0.532
CHEMBL2625 Angiotensin-converting enzyme Rattus norvegicus 0.480
CHEMBL4074 Angiotensin-converting enzyme Oryctolagus cuniculus 0.405
CHEMBL4791 Endothelin-converting enzyme 1 Homo sapiens 0.363
CHEMBL209 Trypsin I Homo sapiens 0.304
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.240
CHEMBL1808 Angiotensin-converting enzyme Homo sapiens 0.230

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
152.2 152.0473 0.8 2 57.53 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 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
Brenda 2970 49492 106270 102726 25609 9909 37085 170238 49558 5573
ChEBI 35825
ChemicalBook CB0287470 CB3287471
DrugCentral 1629
eMolecules 525524
EPA CompTox Dashboard DTXSID6023234
Human Metabolome Database HMDB0124926
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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