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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL17962
CHEMBL17962
Compound Name HISTIDINE
ChEMBL Synonyms HISTIDINE | HISTIDINE MONOHYDROCHLORIDE
Max Phase 2
Trade Names
Molecular Formula C6H9N3O2

Additional synonyms for CHEMBL17962 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@@H](Cc1c[nH]cn1)C(=O)O
Standard InChI InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,( ...
Download InChI
Standard InChI Key HNDVDQJCIGZPNO-YFKPBYRVSA-N

Sources

  • BindingDB Database
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL17962

Molecule Features

CHEMBL17962 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Hernias, Diaphragmatic, CongenitalD065630EFO:0005207congenital heart disease2ClinicalTrials
Multiple SclerosisD009103EFO:0003885multiple sclerosis1ClinicalTrials

Clinical Data

ClinicalTrials.gov HISTIDINE
The Cochrane Collaboration HISTIDINE

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 CHEMBL17962. 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
CHEMBL5076 Histamine H3 receptor Cavia porcellus 0.998
CHEMBL286 Renin Homo sapiens 0.991
CHEMBL4124 Histamine H3 receptor Rattus norvegicus 0.983
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.953
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.783
CHEMBL5689 Tryptophan 5-hydroxylase 1 Homo sapiens 0.722
CHEMBL3419 Carboxypeptidase B2 isoform A Homo sapiens 0.704
CHEMBL2009 Glutamate receptor ionotropic, AMPA 1 Homo sapiens 0.385
CHEMBL2919 Glutamate receptor ionotropic kainate 1 Rattus norvegicus 0.366
CHEMBL4016 Glutamate receptor ionotropic, AMPA 2 Homo sapiens 0.246



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5076 Histamine H3 receptor Cavia porcellus 0.998
CHEMBL2919 Glutamate receptor ionotropic kainate 1 Rattus norvegicus 0.997
CHEMBL286 Renin Homo sapiens 0.997
CHEMBL4124 Histamine H3 receptor Rattus norvegicus 0.987
CHEMBL3419 Carboxypeptidase B2 isoform A Homo sapiens 0.940
CHEMBL3503 Glutamate receptor ionotropic, AMPA 2 Rattus norvegicus 0.894
CHEMBL2009 Glutamate receptor ionotropic, AMPA 1 Homo sapiens 0.674
CHEMBL3744 Glutamate receptor ionotropic kainate 3 Rattus norvegicus 0.632
CHEMBL2552 Carboxypeptidase B Homo sapiens 0.581
CHEMBL5689 Tryptophan 5-hydroxylase 1 Homo sapiens 0.545
CHEMBL4016 Glutamate receptor ionotropic, AMPA 2 Homo sapiens 0.449
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.421
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.335
CHEMBL3481 Carboxypeptidase A1 Bos taurus 0.292

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
155.2 155.0695 -0.64 3 92 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.91 9.46 -1.42 -3.98 1 11 0.54

Structural Alerts

There are 1 structural alerts for CHEMBL17962. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HNDVDQJCIGZPNO-YFKPBYRVSA-N
PubChem SID: 11111281 SID: 90340851
Wikipedia Histidine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL17962



ACToR 26062-48-6 150-35-6 7006-35-1
BindingDB 7953 181118
Brenda 124789 21614 21613 124072 124801 1063 349 1062 834 50804 124062
ChEBI 15971 57595
ChemicalBook CB6705020
DrugBank DB00117
DrugCentral 1377
eMolecules 883971 518145
EPA CompTox Dashboard DTXSID9023126
FDA SRS 4QD397987E
Guide to Pharmacology 4670 3310
Human Metabolome Database HMDB0000177
IBM Patent System 480CF5D5E7767DBD6C0423632770F991
KEGG Ligand C00135
Mcule MCULE-4083000888
Metabolights MTBLC15971 MTBLC57595
MolPort MolPort-006-167-473 MolPort-001-792-384
Nikkaji J4.881J
PharmGKB PA449882
PubChem 6274 6971009
PubChem: Thomson Pharma 15321676 15321675 15170951
Recon his_L
Rhea 57595
SureChEMBL SCHEMBL3259
ZINC ZINC000006661227

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