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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200374
CHEMBL1200374
Compound Name EXEMESTANE
ChEMBL Synonyms AROMASIN | EXEMESTANE | PNU-155971 | FCE24304
Max Phase 4 (Approved)
Trade Names EXEMESTANE | AROMASIN
Molecular Formula C20H24O2

Additional synonyms for CHEMBL1200374 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2= ...
Download SMILES
Standard InChI InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14 ...
Download InChI
Standard InChI Key BFYIZQONLCFLEV-DAELLWKTSA-N

Sources

  • AstraZeneca Deposited Data
  • 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


CHEMBL1200374

Molecule Features

CHEMBL1200374 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
Cytochrome P450 19A1 inhibitor Cytochrome P450 19A1 DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Breast NeoplasmsD001943EFO:0000305breast carcinoma3ClinicalTrials
Carcinoma, Non-Small-Cell LungD002289EFO:0003060non-small cell lung carcinoma2ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm4ATC
ClinicalTrials
Ovarian NeoplasmsD010051EFO:0001075ovarian carcinoma2ClinicalTrials
Breast NeoplasmsD001943EFO:0003869breast neoplasm3ClinicalTrials
Endometrial NeoplasmsD016889EFO:0004230endometrial neoplasm2ClinicalTrials
LymphomaD008223EFO:0000574lymphoma1ClinicalTrials
Breast Neoplasms, MaleD018567EFO:0006861male breast carcinoma3ClinicalTrials
NeoplasmsD009369EFO:0000311cancer4ClinicalTrials
Prostatic NeoplasmsD011471EFO:0001663prostate carcinoma2ClinicalTrials

Clinical Data

ClinicalTrials.gov EXEMESTANE
The Cochrane Collaboration EXEMESTANE

Metabolites for CHEMBL1200374

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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 CHEMBL1200374. 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
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 0.999
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.999
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.965
CHEMBL3056 Androgen Receptor Mus musculus 0.920
CHEMBL208 Progesterone receptor Homo sapiens 0.888
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.880
CHEMBL3181 Estradiol 17-beta-dehydrogenase 1 Homo sapiens 0.761
CHEMBL1871 Androgen Receptor Homo sapiens 0.723
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.519
CHEMBL3041 Mu opioid receptor Bos taurus 0.480
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 0.477
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.381



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 0.998
CHEMBL1871 Androgen Receptor Homo sapiens 0.994
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.984
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.980
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.974
CHEMBL208 Progesterone receptor Homo sapiens 0.959
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 0.930
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.893
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 0.820
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.811

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
296.4 296.1776 4.03 0 34.14 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.43 2.43 0 22 0.68

Structural Alerts

There are 5 structural alerts for CHEMBL1200374. To view alerts please click here.

Compound Cross References

ATC L - ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L02 - ENDOCRINE THERAPY
L02B - HORMONE ANTAGONISTS AND RELATED AGENTS
L02BG - Aromatase inhibitors
L02BG06 - exemestane

ChemSpider ChemSpider:BFYIZQONLCFLEV-DAELLWKTSA-N
DailyMed exemestane
PubChem SID: 144205052 SID: 170464628 SID: 26719821 SID: 49681613
Wikipedia Exemestane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200374



ACToR 107868-30-4
Atlas exemestane
BindingDB 50398447
ChEBI 4953
ChemicalBook CB5760314
DrugBank DB00990
DrugCentral 1122
eMolecules 2726151
EPA CompTox Dashboard DTXSID5023037
FDA SRS NY22HMQ4BX
Guide to Pharmacology 7073
Human Metabolome Database HMDB0015125
IBM Patent System 7528B870C6F24A2E4C008175ADA0C335
LINCS LSM-5474
NIH Clinical Collection SAM001246574
Nikkaji J367.471A
PDBe EXM
PharmGKB PA449563
PubChem 60198
PubChem: Drugs of the Future 12014009
PubChem: Thomson Pharma 14922734 14898201
Selleck Exemestane
SureChEMBL SCHEMBL6215
ZINC ZINC000003973334

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