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Compound Detail

CHEMBL2106195

DEXMEDETOMIDINE HYDROCHLORIDE
💊 Approved Drug
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💊 Approved Drug
Cc1cccc([C@H](C)c2c[nH]cn2)c1C.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2106195
Name DEXMEDETOMIDINE HYDROCHLORIDE
Phase Approved
Structure Type MOL
InChI Key VPNGEIHDPSLNMU-MERQFXBCSA-N
Therapeutic ✓ Yes
Parent Compound CHEMBL778
Active Moiety CHEMBL778

Known Names

Cepedex Dexdomitor Dexdor Dexmedetomidine accord Dexmedetomidine hcl Dexmedetomidine hydrochloride Igalmi Precedex Sedadex Sileo
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
10
Known Names
11
Indications
1
Mechanisms

Molecular Properties

200.3
MW (Da)
3.18
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1999
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Parenteral Topical
USAN Year 1999

Extended Properties

Molecular Formula C13H17ClN2
MW 236.75
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.44

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Adrenergic receptor alpha-2 agonist AGONIST Adrenergic receptor alpha-2 ✓ ✓

Indications

Conscious Sedation Premedication Pain Spinal Neoplasms Atrial Fibrillation Brain Injuries Psychotic Disorders Schizophrenia Amnesia Delirium Psychomotor Agitation

Activity Summary

Ki 7 meas. best 7.92
EC50 1 meas. best 9.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL1867
 EC50 9.17 9.17 0.7 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 7.92 7.92 12.1 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 7.41 7.41 39.4 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.3 7.3 50.5 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.13 6.13 749.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.04 6.04 922.7 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 5.53 5.53 2977.8 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.49 5.49 3261.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2A adrenergic receptor EC50 = 0.6747 nM 9.17 GPCR PRESTO-Tango dose-response in agonist mode with target: ADRA2A -
Alpha-2B adrenergic receptor Ki = 12.14 nM 7.92 PDSP Secondary Binding target: ADRA2B - Compounds are tested at 10 uM concentrat... -
Alpha-2C adrenergic receptor Ki = 39.39 nM 7.41 PDSP Secondary Binding target: ADRA2C - Compounds are tested at 10 uM concentrat... -
Alpha-2A adrenergic receptor Ki = 50.55 nM 7.3 PDSP Secondary Binding target: ADRA2A - Compounds are tested at 10 uM concentrat... -
Alpha-1A adrenergic receptor Ki = 749.03 nM 6.13 PDSP Secondary Binding target: ADRA1A - Compounds are tested at 10 uM concentrat... -
5-hydroxytryptamine receptor 7 Ki = 922.68 nM 6.04 PDSP Secondary Binding target: HTR7 - Compounds are tested at 10 uM concentratio... -
Alpha-1B adrenergic receptor Ki = 2977.83 nM 5.53 PDSP Secondary Binding target: ADRA1B - Compounds are tested at 10 uM concentrat... -
Sodium-dependent noradrenaline transporter Ki = 3261.37 nM 5.49 PDSP Secondary Binding target: SLC6A2 - Compounds are tested at 10 uM concentrat... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 U2OS 8
- 10.6019/CHEMBL4689842 Fibroblast 6
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 5
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 5
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 5
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 5
- 10.6019/CHEMBL5209801 Apelin receptor 5
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 5
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 5
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 5
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 5
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 5
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 5
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 5
- 10.6019/CHEMBL5209801 G-protein coupled receptor 35 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL5665443 Uracil-DNA glycosylase 1
- 10.6019/CHEMBL5060014 Fibroblast growth factor receptor 3 1
- 10.6019/CHEMBL5060014 Casein kinase I isoform delta 1

Data from ChEMBL 36 via Core Engine