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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1169
CHEMBL1169
Compound Name AMINOSALICYLIC ACID
ChEMBL Synonyms 4-AMINOSALICYLIC ACID | PASER | TEEBACIN | AMINOSALICYLATE CALCIUM | P.A.S. SODIUM | SODIUM AMINOSALICYLATE | PARA-AMINOSALICYLIC ACID | PAS | AMINOSALICYLATE SODIUM | AMINOSALYLE SODIUM | Aminosalicylate sodium | CALCIUM AMINOSALICYLATE | SODIUM P.A.S. | REZIPAS | CALCIUM PARA-AMINOSALICYLATE | Paskalium | PARASAL | GRANUPAS | AMINOSALICYLIC ACID | PARASAL SODIUM | POTASSIUM AMINOSALICYLATE | PASKALIUM | AMINOSALICYLATE POTASSIUM | Teebacin | AMINOSALICYLIC ACID RESIN COMPLEX
Max Phase 4 (Approved)
Trade Names SODIUM P.A.S. | REZIPAS | TEEBACIN | PASER | P.A.S. SODIUM | SODIUM AMINOSALICYLATE | PARASAL SODIUM | GRANUPAS | PARASAL | PASKALIUM | POTASSIUM AMINOSALICYLATE
Molecular Formula C7H7NO3

Additional synonyms for CHEMBL1169 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ccc(C(=O)O)c(O)c1
Standard InChI InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,1 ...
Download InChI
Standard InChI Key WUBBRNOQWQTFEX-UHFFFAOYSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1169

Molecule Features

CHEMBL1169 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Cyclooxygenase inhibitor Cyclooxygenase PubMed
Dihydrofolate reductase inhibitor Dihydrofolate reductase PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Colitis, UlcerativeD003093EFO:0000729ulcerative colitis3ClinicalTrials
Crohn DiseaseD003424EFO:0000384Crohn's disease2ClinicalTrials
TuberculosisD014376Orphanet:3389Tuberculosis4ATC
DailyMed
ATC
ATC
OsteomyelitisD010019EFO:0003102osteomyelitis0ClinicalTrials
HIV InfectionsD015658EFO:0000764HIV infection1ClinicalTrials

Clinical Data

ClinicalTrials.gov AMINOSALICYLIC ACID
The Cochrane Collaboration AMINOSALICYLIC 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 CHEMBL1169. 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
CHEMBL3649 Xanthine dehydrogenase Bos taurus 1.000
CHEMBL3991 Coagulation factor VII Homo sapiens 0.893
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.684
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.672
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.576
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.407
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.378
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.355
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.328
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.319



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3649 Xanthine dehydrogenase Bos taurus 1.000
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.885
CHEMBL3243 Leukocyte common antigen Homo sapiens 0.822
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.783
CHEMBL3991 Coagulation factor VII Homo sapiens 0.738
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.724
CHEMBL1293229 Nuclear receptor subfamily 4 group A member 1 Homo sapiens 0.720
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.718
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.658
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.564
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.548
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.515
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.466
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.460
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.357
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.356
CHEMBL3194 Transthyretin Homo sapiens 0.350
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.323
CHEMBL5847 Aldo-keto reductase family 1 member C2 Homo sapiens 0.323
CHEMBL2186 Carbonic anhydrase XIII Mus musculus 0.231

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
153.1 153.0426 0.67 1 83.55 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.58 2.21 1.24 -1.89 1 11 0.52

Structural Alerts

There are 3 structural alerts for CHEMBL1169. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J04 - ANTIMYCOBACTERIALS
J04A - DRUGS FOR TREATMENT OF TUBERCULOSIS
J04AA - Aminosalicylic acid and derivatives
J04AA02 - sodium aminosalicylate

J - ANTIINFECTIVES FOR SYSTEMIC USE
J04 - ANTIMYCOBACTERIALS
J04A - DRUGS FOR TREATMENT OF TUBERCULOSIS
J04AA - Aminosalicylic acid and derivatives
J04AA01 - 4-aminosalicylic acid

J - ANTIINFECTIVES FOR SYSTEMIC USE
J04 - ANTIMYCOBACTERIALS
J04A - DRUGS FOR TREATMENT OF TUBERCULOSIS
J04AA - Aminosalicylic acid and derivatives
J04AA03 - calcium aminosalicylate

ChemSpider ChemSpider:WUBBRNOQWQTFEX-UHFFFAOYSA-N
DailyMed aminosalicylic acid
PubChem SID: 29215427 SID: 56422457 SID: 855553
Wikipedia 4-Aminosalicylic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1169



ACToR 65-49-6
BindingDB 48319
Brenda 5197 25550 5110
ChEBI 27565
ChemicalBook CB9679687
DrugBank DB00233
DrugCentral 2050
eMolecules 477205
EPA CompTox Dashboard DTXSID2022591
FDA SRS 5B2658E0N2
Human Metabolome Database HMDB0014378
IBM Patent System 29BDC497D498E5B5923DEC54871C0D81
KEGG Ligand C02518
LINCS LSM-5862
Mcule MCULE-4841633599
MolPort MolPort-001-762-052
Nikkaji J4.838K
NMRShiftDB 10008627
PDBe BHA
PharmGKB PA448382
PubChem 4649
PubChem: Thomson Pharma 14772331
SureChEMBL SCHEMBL2262
ZINC ZINC000000000922

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