ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL778
CHEMBL778
Compound Name DEXMEDETOMIDINE
ChEMBL Synonyms Dexmedetomidine | DEXMEDETOMIDINE HYDROCHLORIDE | PRECEDEX | MPV-1440
Max Phase 4 (Approved)
Trade Names PRECEDEX | DEXMEDETOMIDINE HYDROCHLORIDE
Molecular Formula C13H16N2

Additional synonyms for CHEMBL778 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](c1c[nH]cn1)c2cccc(C)c2C
Standard InChI InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/ ...
Download InChI
Standard InChI Key CUHVIMMYOGQXCV-NSHDSACASA-N

Sources

  • AstraZeneca Deposited Data
  • Orange Book
  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL778

Molecule Features

CHEMBL778 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Adrenergic receptor alpha-2 agonist Adrenergic receptor alpha-2 DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Brain DiseasesD001927EFO:0005774brain disease3ClinicalTrials
Brain IschemiaD002545HP:0002637Cerebral ischemia0ClinicalTrials
Digestive System DiseasesD004066EFO:0000405digestive system disease3ClinicalTrials
Hernias, Diaphragmatic, CongenitalD065630EFO:0005207congenital heart disease2ClinicalTrials
HypertensionD006973EFO:0000537hypertension3ClinicalTrials
Shock, SepticD012772EFO:0006834septic shock3ClinicalTrials
Hernia, InguinalD006552HP:0000023Inguinal hernia3ClinicalTrials
Hypertension, PulmonaryD006976EFO:0001361pulmonary hypertension2ClinicalTrials
Acute Kidney InjuryD058186HP:0001919Acute kidney injury2ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma3ClinicalTrials
Cocaine-Related DisordersD019970EFO:0002610cocaine dependence1ClinicalTrials
Postoperative Nausea and VomitingD020250EFO:0004888post operative nausea and vomiting3ClinicalTrials
Respiratory InsufficiencyD0121313ClinicalTrials
Sleep Initiation and Maintenance DisordersD007319EFO:0004698insomnia1ClinicalTrials
Cleft PalateD002972HP:0000175cleft palate2ClinicalTrials
Heart Septal Defects, AtrialD006344Orphanet:1478Interauricular communication3ClinicalTrials
Otitis MediaD010033EFO:0004992Otitis media2ClinicalTrials
Postoperative ComplicationsD011183EFO:0005323post-operative sign or symptom3ClinicalTrials
Pre-EclampsiaD011225EFO:0000668preeclampsia2ClinicalTrials
Stomach NeoplasmsD013274EFO:0000178gastric carcinoma3ClinicalTrials
EpilepsyD004827EFO:0000474epilepsy1ClinicalTrials
Heart DiseasesD006331EFO:0003777heart disease1ClinicalTrials
Sleep Apnea, ObstructiveD020181EFO:0003918obstructive sleep apnea3ClinicalTrials
Subarachnoid HemorrhageD013345EFO:0000713subarachnoid hemorrhage3ClinicalTrials
Brain NeoplasmsD001932EFO:0003833brain neoplasm2ClinicalTrials
Child Development Disorders, PervasiveD002659EFO:0003756autism spectrum disorder2ClinicalTrials
Opioid-Related DisordersD009293EFO:0005611opioid dependence3ClinicalTrials
PainD010146EFO:0003843pain3ClinicalTrials
ClinicalTrials
Psychomotor AgitationD0115953ClinicalTrials
Wounds and InjuriesD014947EFO:0000546injury2ClinicalTrials
ClinicalTrials
AmnesiaD000647EFO:1001454amnesia1ClinicalTrials
AnxietyD001007EFO:0005230anxiety3ClinicalTrials
CoughD003371HP:0012735Cough1ClinicalTrials
Fractures, BoneD050723EFO:0003931bone fracture3ClinicalTrials
ScoliosisD012600EFO:0004273scoliosis1ClinicalTrials
Coronary Artery DiseaseD003324EFO:0000378coronary artery disease2ClinicalTrials
HeadacheD006261HP:0002315Headache2ClinicalTrials
NeoplasmsD009369EFO:0000311cancer3ClinicalTrials
ObesityD009765EFO:0001073obesity3ClinicalTrials
PregnancyD011247EFO:0002950pregnancy1ClinicalTrials

Clinical Data

ClinicalTrials.gov DEXMEDETOMIDINE
The Cochrane Collaboration DEXMEDETOMIDINE

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 CHEMBL778. 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
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.910
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.535
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.514

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.414
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.330

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
200.3 200.1313 3.18 2 28.68 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.65 2.79 2.66 2 15 0.79

Structural Alerts

There are no structural alerts for CHEMBL778

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05C - HYPNOTICS AND SEDATIVES
N05CM - Other hypnotics and sedatives
N05CM18 - dexmedetomidine

ChemSpider ChemSpider:CUHVIMMYOGQXCV-NSHDSACASA-N
DailyMed dexmedetomidine hydrochloride
PubChem SID: 11114268
Wikipedia Dexmedetomidine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL778



BindingDB 50085683
Brenda 148716
ChEBI 4466
ChemicalBook CB41017166
DrugBank DB00633
DrugCentral 835
FDA SRS 67VB76HONO
Guide to Pharmacology 521
Human Metabolome Database HMDB0014771
IBM Patent System 970110C0015189FAFF9361082EDA121F
KEGG Ligand C07450
Mcule MCULE-5424054659
MolPort MolPort-035-395-718
Nikkaji J263.999H
PubChem 5311068
PubChem: Thomson Pharma 14773099
Selleck dexmedetomidine
SureChEMBL SCHEMBL26433
ZINC ZINC000004632106

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