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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1399
CHEMBL1399
Compound Name ANASTROZOLE
ChEMBL Synonyms ICI D1033 | ZD1033 | NASTROSA | ARIMIDEX | ANASTROZOLE
Max Phase 4 (Approved)
Trade Names NASTROSA | ARIMIDEX | ANASTROZOLE
Molecular Formula C17H19N5

Additional synonyms for CHEMBL1399 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N
Standard InChI InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6 ...
Download InChI
Standard InChI Key YBBLVLTVTVSKRW-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Curated Drug Metabolism Pathways
  • Curated Drug Pharmacokinetic Data
  • DrugMatrix
  • 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


CHEMBL1399

Molecule Features

CHEMBL1399 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y 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
Cytochrome P450 19A1 inhibitor Cytochrome P450 19A1 DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Endometrial NeoplasmsD016889EFO:0004230endometrial neoplasm1ClinicalTrials
Hypertension, PulmonaryD006976EFO:0001361pulmonary hypertension2ClinicalTrials
HypogonadismD0070062ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma4ClinicalTrials
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
Endometrial NeoplasmsD016889EFO:1001512endometrial carcinoma1ClinicalTrials
Puberty, PrecociousD0116292ClinicalTrials
Breast NeoplasmsD001943EFO:0003869breast neoplasm4ClinicalTrials
HypopituitarismD007018EFO:0001380hypopituitarism2ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm4ATC
ClinicalTrials
AgingD000375GO:0007568aging1ClinicalTrials
Breast Neoplasms, MaleD018567EFO:0006861male breast carcinoma2ClinicalTrials
DwarfismD004392HP:0001510growth delay3ClinicalTrials
Carcinoma, LobularD018275EFO:0000553invasive lobular carcinoma3ClinicalTrials
Fibrous Dysplasia, PolyostoticD005359Orphanet:562McCune-Albright syndrome2ClinicalTrials
Metabolic SyndromeD024821EFO:0000195metabolic syndrome2ClinicalTrials
EndometriosisD004715EFO:0001065endometriosis2ClinicalTrials
NeoplasmsD009369EFO:0000311cancer4ClinicalTrials
CarcinomaD002277EFO:0000313carcinoma2ClinicalTrials
HypertensionD006973EFO:0000537hypertension0ClinicalTrials
Ovarian NeoplasmsD010051EFO:0001075ovarian carcinoma1ClinicalTrials
Triple Negative Breast NeoplasmsD064726EFO:0005537triple-negative breast cancer2ClinicalTrials

Clinical Data

ClinicalTrials.gov ANASTROZOLE
The Cochrane Collaboration ANASTROZOLE

Metabolites for CHEMBL1399

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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 CHEMBL1399. 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
CHEMBL3571 Cannabinoid CB1 receptor Rattus norvegicus 0.640

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL4135 Geranylgeranyl transferase type I beta subunit Homo sapiens 0.768
CHEMBL3571 Cannabinoid CB1 receptor Rattus norvegicus 0.751
CHEMBL3559 Steryl-sulfatase Homo sapiens 0.401
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.306

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
293.4 293.164 2.93 4 78.29 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.62 .29 .29 2 22 0.87

Structural Alerts

There are 1 structural alerts for CHEMBL1399. 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
L02BG03 - anastrozole

ChemSpider ChemSpider:YBBLVLTVTVSKRW-UHFFFAOYSA-N
DailyMed anastrozole
PubChem SID: 144205791 SID: 144213873 SID: 170464923 SID: 174007355 SID: 26719808
Wikipedia Anastrozole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1399



ACToR 120511-73-1
BindingDB 10015
Brenda 19102
ChEBI 2704
ChemicalBook CB3121715
DrugBank DB01217
DrugCentral 210
eMolecules 901391 27516220
EPA CompTox Dashboard DTXSID9022607
FDA SRS 2Z07MYW1AZ
Guide to Pharmacology 5137
Human Metabolome Database HMDB0015348
IBM Patent System 99855D792045EDB5D3F20A7C01C37384
KEGG Ligand C08159
LINCS LSM-5631
Mcule MCULE-3029589501
NIH Clinical Collection SAM001246525
Nikkaji J592.428F
PharmGKB PA448432
PubChem 2187
PubChem: Drugs of the Future 12014321
PubChem: Thomson Pharma 14751420
Selleck Anastrozole
SureChEMBL SCHEMBL9726
ZINC ZINC000000000941

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