ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105987
CHEMBL2105987
Compound Name ATAMESTANE
ChEMBL Synonyms ATAMESTANE
Max Phase 3
Trade Names
Molecular Formula C20H26O2

Additional synonyms for CHEMBL2105987 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=CC(=O)C=C2CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]1 ...
Download SMILES
Standard InChI InChI=1S/C20H26O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)1 ...
Download InChI
Standard InChI Key PEPMWUSGRKINHX-TXTPUJOMSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2105987

Molecule Features

CHEMBL2105987 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov ATAMESTANE
The Cochrane Collaboration ATAMESTANE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2105987. 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
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL3181 Estradiol 17-beta-dehydrogenase 1 Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.999
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.999
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 0.994
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.872
CHEMBL1871 Androgen Receptor Homo sapiens 0.864



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL3559 Steryl-sulfatase Homo sapiens 1.000
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.998
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.996
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.995
CHEMBL3181 Estradiol 17-beta-dehydrogenase 1 Homo sapiens 0.994
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 0.986

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
298.4 298.1933 4 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
- - 3.04 3.04 0 22 0.68

Structural Alerts

There are 2 structural alerts for CHEMBL2105987. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PEPMWUSGRKINHX-TXTPUJOMSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105987



ACToR 96301-34-7
Brenda 125034
DrugBank DB12194
FDA SRS 62GA3K28B6
IBM Patent System 0A06E64F7CC7FF06DD32BD9AEAA8A7BD
Nikkaji J401.576B
PubChem 57050
PubChem: Drugs of the Future 12013488
PubChem: Thomson Pharma 14922832 14922831
SureChEMBL SCHEMBL59128
ZINC ZINC000004214890

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