ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL954
CHEMBL954
Compound Name ENCLOMIPHENE
ChEMBL Synonyms ENCLOMIPHENE CITRATE | RMI 16,289 | ENCLOMIFENE | CISCLOMIPHENE | Androxal | CLOMIFENE | Serophene | Milophene | Isomer B | ENCLOMIPHENE
Max Phase 4 (Approved)
Trade Names Androxal
Molecular Formula C26H28ClNO

Additional synonyms for CHEMBL954 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CC)CCOc1ccc(cc1)\C(=C(\Cl)/c2ccccc2)\c3ccccc3
Standard InChI InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-2 ...
Download InChI
Standard InChI Key GKIRPKYJQBWNGO-OCEACIFDSA-N

Sources

  • AstraZeneca Deposited Data
  • DrugMatrix
  • Drugs for Neglected Diseases Initiative (DNDi)
  • Harvard Malaria Screening
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL954

Molecule Features

CHEMBL954 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
ObesityD009765EFO:0001073obesity2ClinicalTrials
Polycystic Ovary SyndromeD011085EFO:0000660polycystic ovary syndrome3ClinicalTrials
HypogonadismD0070063ClinicalTrials
ClinicalTrials
ClinicalTrials
InfertilityD007246EFO:0000545infertility3ClinicalTrials
Paget Disease, ExtramammaryD010145EFO:0000512reproductive system disease2ClinicalTrials
AcromegalyD000172EFO:1001485acromegaly2ClinicalTrials

Clinical Data

ClinicalTrials.gov ENCLOMIPHENE
The Cochrane Collaboration ENCLOMIPHENE

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 CHEMBL954. 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
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 1.000
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.990
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.983
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.967
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.948
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.890
CHEMBL2749 Platelet-derived growth factor receptor beta Mus musculus 0.728
CHEMBL4618 Leukotriene A4 hydrolase Homo sapiens 0.667
CHEMBL287 Sigma opioid receptor Homo sapiens 0.592
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.240



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4245 Estrogen-related receptor gamma Homo sapiens 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.996
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.990
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.978
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.834
CHEMBL1941 Histamine H2 receptor Homo sapiens 0.786
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.716
CHEMBL4618 Leukotriene A4 hydrolase Homo sapiens 0.492
CHEMBL3593 Lanosterol synthase Homo sapiens 0.486
CHEMBL4208 Proteasome component C5 Homo sapiens 0.441
CHEMBL287 Sigma opioid receptor Homo sapiens 0.409
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.318
CHEMBL2749 Platelet-derived growth factor receptor beta Mus musculus 0.307
CHEMBL220 Acetylcholinesterase Homo sapiens 0.282
CHEMBL3199 Acetylcholinesterase Rattus norvegicus 0.276

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
406 405.1859 6.56 9 12.47 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.6 5.85 3.7 3 29 0.37

Structural Alerts

There are 3 structural alerts for CHEMBL954. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GKIRPKYJQBWNGO-OCEACIFDSA-N
PubChem SID: 50085975

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL954



ACToR 15690-57-0
BindingDB 55354
Brenda 78066 194214 17696
DrugBank DB06735
FDA SRS R6D2UI4FLS
Guide to Pharmacology 7619
LINCS LSM-42850
PubChem 1548953
PubChem: Thomson Pharma 14879465
SureChEMBL SCHEMBL34893
ZINC ZINC000001530601

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