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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2355051
CHEMBL2355051
Compound Name CLOMIPHENE
ChEMBL Synonyms Clomiphene | MER-41 | CLOMIPHENE CITRATE | MILOPHENE | CLOMIFENE CITRATE | MRL-41 | CLOPHENE | CLOMIFENE | CLOMID | SEROPHENE | CHLORAMIPHENE | CLOMIPHENE
Max Phase 4 (Approved)
Trade Names CLOMID | SEROPHENE | CLOPHENE | CLOMIPHENE CITRATE | MILOPHENE
Molecular Formula C26H28ClNO

Additional synonyms for CHEMBL2355051 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-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2355051

Molecule Features

CHEMBL2355051 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Estrogen receptor alpha modulator Estrogen receptor alpha FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Klinefelter SyndromeD007713EFO:1001006Klinefelter's syndrome2ClinicalTrials
ObesityD009765EFO:0001073obesity2ClinicalTrials
Polycystic Ovary SyndromeD011085EFO:0000660polycystic ovary syndrome3ClinicalTrials

Clinical Data

ClinicalTrials.gov CLOMIPHENE
The Cochrane Collaboration CLOMIPHENE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2355051. 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
- 9.54 5.85 3.75 3 29 0.37

Structural Alerts

There are 3 structural alerts for CHEMBL2355051. To view alerts please click here.

Compound Cross References

ATC G - GENITO URINARY SYSTEM AND SEX HORMONES
G03 - SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
G03G - GONADOTROPINS AND OTHER OVULATION STIMULANTS
G03GB - Ovulation stimulants, synthetic
G03GB02 - clomifene

ChemSpider ChemSpider:GKIRPKYJQBWNGO-UHFFFAOYSA-N
DailyMed clomiphene citrate
PubChem SID: 144206661 SID: 170464951

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2355051



ACToR 911-45-5
Brenda 22626 22627
ChEBI 3752
DrugBank DB00882
DrugCentral 700
eMolecules 30319481
EPA CompTox Dashboard DTXSID1022843
Guide to Pharmacology 4159
Human Metabolome Database HMDB0015020
IBM Patent System 4B4543A8D5EE184E31E7425FE33381D2
LINCS LSM-2072
Mcule MCULE-3924797904
PubChem 2800

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