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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201087
CHEMBL1201087
Compound Name CABERGOLINE
ChEMBL Synonyms DOSTINEX | CABERGOLINE | FCE 21336 | CABASER
Max Phase 4 (Approved)
Trade Names CABERGOLINE | DOSTINEX | CABASER
Molecular Formula C26H37N5O2

Additional synonyms for CHEMBL1201087 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2 ...
Download SMILES
Standard InChI InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)1 ...
Download InChI
Standard InChI Key KORNTPPJEAJQIU-KJXAQDMKSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1201087

Molecule Features

CHEMBL1201087 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Dopamine D2 receptor agonist Dopamine D2 receptor FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Breast NeoplasmsD001943EFO:0000305breast carcinoma0ClinicalTrials
EndometriosisD004715EFO:0001065endometriosis2ClinicalTrials
Diabetes MellitusD003920EFO:0000400diabetes mellitus3ClinicalTrials
Restless Legs SyndromeD012148EFO:0004270restless legs syndrome3ClinicalTrials
Parkinson DiseaseD010300EFO:0002508Parkinson's disease4ATC
Pituitary ACTH HypersecretionD047748EFO:1001110pituitary-dependent Cushing's disease2ClinicalTrials
ObesityD009765EFO:0001073obesity1ClinicalTrials
Cocaine-Related DisordersD019970EFO:0002610cocaine dependence2ClinicalTrials
AcromegalyD000172EFO:1001485acromegaly3ClinicalTrials
Paget Disease, ExtramammaryD010145EFO:0000512reproductive system disease2ClinicalTrials
Pituitary NeoplasmsD010911EFO:1000478Pituitary Gland Adenoma3ClinicalTrials
InfertilityD007246EFO:0000545infertility2ClinicalTrials
Ovarian Hyperstimulation SyndromeD016471Orphanet:64739Ovarian hyperstimulation syndrome3ClinicalTrials

Clinical Data

ClinicalTrials.gov CABERGOLINE
The Cochrane Collaboration CABERGOLINE

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 CHEMBL1201087. 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
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 1.000
CHEMBL3737 Serotonin 1a (5-HT1a) receptor Mus musculus 1.000
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.999
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.997
CHEMBL3998 Dopamine D2 receptor Bos taurus 0.997
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.996
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.994
CHEMBL5200 C-X-C chemokine receptor type 3 Mus musculus 0.991
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.982
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.981
CHEMBL228 Serotonin transporter Homo sapiens 0.981
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.978
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.962
CHEMBL2938 Protein kinase C gamma Homo sapiens 0.922
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.845
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.798
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.588
CHEMBL313 Serotonin transporter Rattus norvegicus 0.386
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.221



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 1.000
CHEMBL2182 Serotonin 1e (5-HT1e) receptor Homo sapiens 1.000
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 1.000
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL3998 Dopamine D2 receptor Bos taurus 1.000
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 1.000
CHEMBL3737 Serotonin 1a (5-HT1a) receptor Mus musculus 0.999
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.995
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.994
CHEMBL5200 C-X-C chemokine receptor type 3 Mus musculus 0.991
CHEMBL228 Serotonin transporter Homo sapiens 0.970
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.950
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.902
CHEMBL3426 Serotonin 5a (5-HT5a) receptor Homo sapiens 0.898
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.877
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.822
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.471
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.444

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
451.6 451.2947 3.19 8 71.68 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.05 9.41 2.55 .68 2 33 0.6

Structural Alerts

There are 5 structural alerts for CHEMBL1201087. To view alerts please click here.

Compound Cross References

ATC G - GENITO URINARY SYSTEM AND SEX HORMONES
G02 - OTHER GYNECOLOGICALS
G02C - OTHER GYNECOLOGICALS
G02CB - Prolactine inhibitors
G02CB03 - cabergoline

N - NERVOUS SYSTEM
N04 - ANTI-PARKINSON DRUGS
N04B - DOPAMINERGIC AGENTS
N04BC - Dopamine agonists
N04BC06 - cabergoline

ChemSpider ChemSpider:KORNTPPJEAJQIU-KJXAQDMKSA-N
DailyMed cabergoline
PubChem SID: 144206142 SID: 170464667
Wikipedia Cabergoline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201087



ACToR 81409-90-7
BindingDB 50426497
ChEBI 3286
ChemicalBook CB0282495
DrugBank DB00248
DrugCentral 460
eMolecules 2727031
EPA CompTox Dashboard DTXSID6022719
FDA SRS LL60K9J05T
Guide to Pharmacology 37
Human Metabolome Database HMDB0014393
IBM Patent System 57F83238F4EA3669BF9F5ED8390F2D8C
KEGG Ligand C08187
LINCS LSM-3939
MolPort MolPort-003-845-557
Nikkaji J134.029H
PharmGKB PA448708
PubChem 54746
PubChem: Drugs of the Future 12013713
PubChem: Thomson Pharma 14808642 14759961
SureChEMBL SCHEMBL42292
ZINC ZINC000003800008

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