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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL476323
CHEMBL476323
Compound Name MK-0249
ChEMBL Synonyms MK-0249
Max Phase 2
Trade Names
Molecular Formula C23H24F3N3O2

Additional synonyms for CHEMBL476323 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=Nc2cccc(c2C(=O)N1c3ccc(OCCCN4CCCC4)cc3)C(F)(F)F
Standard InChI InChI=1S/C23H24F3N3O2/c1-16-27-20-7-4-6-19(23(24,25)26)21(20 ...
Download InChI
Standard InChI Key DDDZBLNULGDPGA-UHFFFAOYSA-N

Sources

  • Clinical Candidates
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL476323

Molecule Features

CHEMBL476323 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

Mechanism of Action

Mechanism of Action ChEMBL Target References
Histamine H3 receptor inverse agonist Histamine H3 receptor PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
ALZHEIMER DISEASED000544EFO:0000249ALZHEIMERS DISEASE2ClinicalTrials
ATTENTION DEFICIT DISORDER WITH HYPERACTIVITYD001289EFO:0003888ATTENTION DEFICIT HYPERACTIVITY DISORDER2ClinicalTrials
SCHIZOPHRENIAD012559EFO:0000692SCHIZOPHRENIA2ClinicalTrials

Clinical Data

ClinicalTrials.gov MK-0249
The Cochrane Collaboration MK-0249

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 CHEMBL476323. 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
CHEMBL264 Histamine H3 receptor Homo sapiens 1.000
CHEMBL3263 Histamine H3 receptor Mus musculus 0.998
CHEMBL4124 Histamine H3 receptor Rattus norvegicus 0.989
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.982
CHEMBL344 Melanin-concentrating hormone receptor 1 Homo sapiens 0.973
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.856



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL264 Histamine H3 receptor Homo sapiens 1.000
CHEMBL3263 Histamine H3 receptor Mus musculus 0.999
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.997
CHEMBL4124 Histamine H3 receptor Rattus norvegicus 0.991
CHEMBL240 HERG Homo sapiens 0.987
CHEMBL344 Melanin-concentrating hormone receptor 1 Homo sapiens 0.983
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.871

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
431.5 431.1821 4.2 7 45.14 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.19 2.79 .16 2 31 0.62

Structural Alerts

There are 1 structural alerts for CHEMBL476323. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DDDZBLNULGDPGA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL476323



BindingDB 50262939
DrugBank DB11910
EPA CompTox Dashboard DTXSID70151492
FDA SRS KF50235Q04
Guide to Pharmacology 7346
IBM Patent System 0C363CE321D0387C3D2F954D43E9A186
PubChem 11697697
PubChem: Thomson Pharma 16802207
SureChEMBL SCHEMBL119607
ZINC ZINC000038269036

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