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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL134
CHEMBL134
Compound Name CLONIDINE
ChEMBL Synonyms DICHLORANILINO IMIDAZOLIN | CATAPRES P.L. | ST-155BS | Combipres | CATAPRES-TTS-3 | ST-155 | DURACLON | CATAPRES TTS 2 | CATAPRES | CATAPRES-TTS-1 | Clorpres | Catapres | CATAPRES-TTS-2 | KAPVAY | DIXARIT | ST-155-BS | JENLOGA | CATAPRES TTS 3 | CLONIDINE | CLONIDINE HYDROCHLORIDE | Duraclon | CATAPRES TTS 1
Max Phase 4 (Approved)
Trade Names CATAPRES P.L. | CATAPRES TTS 3 | JENLOGA | CLONIDINE HYDROCHLORIDE | CLONIDINE | CATAPRES-TTS-1 | DIXARIT | KAPVAY | CATAPRES-TTS-2 | Catapres | CATAPRES TTS 1 | CATAPRES | CATAPRES TTS 2 | DURACLON | CATAPRES-TTS-3
Molecular Formula C9H9Cl2N3

Additional synonyms for CHEMBL134 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1cccc(Cl)c1NC2=NCCN2
Standard InChI InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1- ...
Download InChI
Standard InChI Key GJSURZIOUXUGAL-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Curated Drug Pharmacokinetic Data
  • DrugMatrix
  • Orange Book
  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL134

Molecule Features

CHEMBL134 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:Y Topical:Y Black Box:Y 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 IschemiaD002545HP:0002637Cerebral ischemia1ClinicalTrials
Diabetic NeuropathiesD003929EFO:1000783diabetic neuropathy2ClinicalTrials
Fractures, BoneD050723EFO:0003931bone fracture3ClinicalTrials
GlaucomaD005901EFO:0000516glaucoma4ATC
NeoplasmsD009369EFO:0000311cancer3ClinicalTrials
PainD010146EFO:0003843pain3ClinicalTrials
ClinicalTrials
Child Development Disorders, PervasiveD002659EFO:0003756autism spectrum disorder2ClinicalTrials
Neonatal Abstinence SyndromeD009357EFO:0005799neonatal abstinence syndrome3ClinicalTrials
Opioid-Related DisordersD009293EFO:0005611opioid dependence2ClinicalTrials
StomatitisD013280EFO:1001904oral mucositis2ClinicalTrials
Hyperemesis GravidarumD006939EFO:1000971hyperemesis gravidarum3ClinicalTrials
AnxietyD001007EFO:0005230anxiety2ClinicalTrials
Attention Deficit Disorder with HyperactivityD001289EFO:0003888attention deficit hyperactivity disorder3ClinicalTrials
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease3ClinicalTrials
Postoperative ComplicationsD011183EFO:0005323post-operative sign or symptom3ClinicalTrials
Dermatitis, AtopicD003876EFO:0000274atopic eczema1ClinicalTrials
Migraine DisordersD008881EFO:0003821migraine disorder4ATC
PregnancyD011247EFO:0002950pregnancy3ClinicalTrials
Substance-Related DisordersD019966EFO:0003890drug dependence2ClinicalTrials
Heroin DependenceD006556EFO:0004240heroin dependence1ClinicalTrials
Marijuana AbuseD002189EFO:0004218marijuana dependence2ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm3ClinicalTrials
Cocaine-Related DisordersD019970EFO:0002610cocaine dependence1ClinicalTrials
HypertensionD006973EFO:0000537hypertension4ATC
ClinicalTrials

Clinical Data

ClinicalTrials.gov CLONIDINE
The Cochrane Collaboration CLONIDINE

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 CHEMBL134. 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
CHEMBL3923 Nischarin Homo sapiens 1.000
CHEMBL5221 Nischarin Rattus norvegicus 1.000
CHEMBL266 Alpha-2b adrenergic receptor Rattus norvegicus 1.000
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.977
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.968
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.923
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.882
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.443



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5221 Nischarin Rattus norvegicus 1.000
CHEMBL3923 Nischarin Homo sapiens 1.000
CHEMBL266 Alpha-2b adrenergic receptor Rattus norvegicus 1.000
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.992
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.930
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.927
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.821
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.349
CHEMBL4611 Complement C1r Homo sapiens 0.241

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
230.1 229.0174 2.36 1 36.42 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.1 2.36 1.6 1 14 0.78

Structural Alerts

There are no structural alerts for CHEMBL134

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C02 - ANTIHYPERTENSIVES
C02A - ANTIADRENERGIC AGENTS, CENTRALLY ACTING
C02AC - Imidazoline receptor agonists
C02AC01 - clonidine

N - NERVOUS SYSTEM
N02 - ANALGESICS
N02C - ANTIMIGRAINE PREPARATIONS
N02CX - Other antimigraine preparations
N02CX02 - clonidine

S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01E - ANTIGLAUCOMA PREPARATIONS AND MIOTICS
S01EA - Sympathomimetics in glaucoma therapy 1)
S01EA04 - clonidine

ChemSpider ChemSpider:GJSURZIOUXUGAL-UHFFFAOYSA-N
DailyMed clonidine clonidine hydrochloride
PubChem SID: 104171138 SID: 11110984 SID: 11110985 SID: 11113648 SID: 144203669 SID: 170464900 SID: 26751841 SID: 90341662
Wikipedia Clonidine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL134



ACToR 4205-90-7
BindingDB 14062 50016897
Brenda 13274
ChEBI 46632 3757
ChemicalBook CB6505769
DrugBank DB00575
DrugCentral 704
eMolecules 969274
EPA CompTox Dashboard DTXSID6022846
FDA SRS MN3L5RMN02
Guide to Pharmacology 516
Human Metabolome Database HMDB0014714
IBM Patent System 8DFBB0C09FBE6A2828E79DBEF1682C37
LINCS LSM-4223
Mcule MCULE-5017779690
MolPort MolPort-001-779-668
Nikkaji J9.618K
PDBe CLU
PharmGKB PA449051
PubChem 2803
PubChem: Thomson Pharma 14822899 15172366
SureChEMBL SCHEMBL5982
ZINC ZINC000000896484

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