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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1358
CHEMBL1358
Compound Name FULVESTRANT
ChEMBL Synonyms ICI 182,780 | Faslodex | FULVESTRANT | ZD9238
Max Phase 4 (Approved)
Trade Names FASLODEX
Molecular Formula C32H47F5O3S

Additional synonyms for CHEMBL1358 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@]12CC[C@H]3[C@@H]([C@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F ...
Download SMILES
Standard InChI InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25) ...
Download InChI
Standard InChI Key VWUXBMIQPBEWFH-WCCTWKNTSA-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


CHEMBL1358

Molecule Features

CHEMBL1358 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Estrogen receptor antagonist Estrogen receptor DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
CarcinomaD002277EFO:0000313carcinoma2ClinicalTrials
Carcinoma, Non-Small-Cell LungD002289EFO:0003060non-small cell lung carcinoma2ClinicalTrials
Endometrial NeoplasmsD016889EFO:1001512endometrial carcinoma2ClinicalTrials
Carcinoma, LobularD018275EFO:0000553invasive lobular carcinoma3ClinicalTrials
Prostatic NeoplasmsD011471EFO:0000673prostate adenocarcinoma2ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma3ClinicalTrials
Breast NeoplasmsD001943EFO:0003869breast neoplasm3ClinicalTrials
Hypertension, PulmonaryD006976EFO:0001361pulmonary hypertension2ClinicalTrials
MesotheliomaD008654EFO:0000588mesothelioma1ClinicalTrials
Ovarian NeoplasmsD010051EFO:0001075ovarian carcinoma2ClinicalTrials
Prostatic NeoplasmsD011471EFO:0001663prostate carcinoma2ClinicalTrials
Uterine NeoplasmsD014594EFO:0003859uterine neoplasm2ClinicalTrials
Carcinoma, Intraductal, NoninfiltratingD002285EFO:0000432ductal carcinoma in situ2ClinicalTrials
Colorectal NeoplasmsD015179EFO:1001951colorectal carcinoma1ClinicalTrials
Lupus Erythematosus, SystemicD008180EFO:0002690systemic lupus erythematosus2ClinicalTrials
LymphomaD008223EFO:0000574lymphoma1ClinicalTrials
Lung NeoplasmsD008175EFO:0001071lung carcinoma2ClinicalTrials
Lymphoma, Non-HodgkinD008228EFO:0005952non-Hodgkins lymphoma1ClinicalTrials
NeoplasmsD009369EFO:0000311cancer4ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm4ATC
ClinicalTrials
Carcinoma, Squamous CellD002294EFO:0000181head and neck squamous cell carcinoma1ClinicalTrials

Clinical Data

ClinicalTrials.gov FULVESTRANT
The Cochrane Collaboration FULVESTRANT

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 CHEMBL1358. 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
CHEMBL3429 Estrogen-related receptor alpha Homo sapiens 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.986
CHEMBL3181 Estradiol 17-beta-dehydrogenase 1 Homo sapiens 0.972
CHEMBL242 Estrogen receptor beta Homo sapiens 0.884
CHEMBL233 Mu opioid receptor Homo sapiens 0.809
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 0.417
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.345
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.214



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3429 Estrogen-related receptor alpha Homo sapiens 1.000
CHEMBL3751 Estrogen-related receptor beta Homo sapiens 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.997
CHEMBL3181 Estradiol 17-beta-dehydrogenase 1 Homo sapiens 0.980
CHEMBL237 Kappa opioid receptor Homo sapiens 0.934
CHEMBL242 Estrogen receptor beta Homo sapiens 0.926
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.863
CHEMBL233 Mu opioid receptor Homo sapiens 0.831
CHEMBL3394 Tubulin beta chain Bos taurus 0.817
CHEMBL3401 Pregnane X receptor Homo sapiens 0.640
CHEMBL3056 Androgen Receptor Mus musculus 0.549
CHEMBL3180 Carboxylesterase 2 Homo sapiens 0.541
CHEMBL236 Delta opioid receptor Homo sapiens 0.525
CHEMBL3464 Nitric oxide synthase, inducible Mus musculus 0.404
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.287
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 0.284

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
606.8 606.3166 8.68 14 57.53 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.28 - 8.07 8.07 1 41 0.16

Structural Alerts

There are 15 structural alerts for CHEMBL1358. To view alerts please click here.

Compound Cross References

ATC L - ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L02 - ENDOCRINE THERAPY
L02B - HORMONE ANTAGONISTS AND RELATED AGENTS
L02BA - Anti-estrogens
L02BA03 - fulvestrant

ChemSpider ChemSpider:VWUXBMIQPBEWFH-WCCTWKNTSA-N
DailyMed fulvestrant
PubChem SID: 144204490 SID: 144209802 SID: 144213958 SID: 170464917 SID: 90341164
Wikipedia Fulvestrant

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1358



ACToR 129453-61-8
Atlas fulvestrant
BindingDB 50169743
ChEBI 31638
ChemicalBook CB0698542
DrugCentral 1255
eMolecules 6719147
EPA CompTox Dashboard DTXSID4022369
Guide to Pharmacology 1015
IBM Patent System E82304D59446EBFBB0E251F4663A4236
LINCS LSM-6504
MolPort MolPort-035-395-691
Nikkaji J401.163E
PharmGKB PA164747170
PubChem 104741
PubChem: Drugs of the Future 12014659
PubChem: Thomson Pharma 14887338 14911923
Selleck Fulvestrant
SureChEMBL SCHEMBL8209

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