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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2103987
CHEMBL2103987
Compound Name AZASTENE
ChEMBL Synonyms WIN 17625 | AZASTENE
Max Phase 0
Trade Names
Molecular Formula C23H33NO2

Additional synonyms for CHEMBL2103987 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C(C)(C)c5oncc5C[C@]4(C)[C@H]3CC ...
Download SMILES
Standard InChI InChI=1S/C23H33NO2/c1-20(2)18-7-6-15-16(21(18,3)12-14-13-24- ...
Download InChI
Standard InChI Key AXLOCHLTNQDFFS-BESJYZOMSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2103987

Molecule Features

CHEMBL2103987 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 AZASTENE
The Cochrane Collaboration AZASTENE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2103987. 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
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 0.999
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.978
CHEMBL1871 Androgen Receptor Homo sapiens 0.963
CHEMBL3559 Steryl-sulfatase Homo sapiens 0.944
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.930
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.920
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.852
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.815
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.526
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 0.392
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.383
CHEMBL3056 Androgen Receptor Mus musculus 0.380
CHEMBL242 Estrogen receptor beta Homo sapiens 0.296



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 1.000
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.999
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.998
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.998
CHEMBL3807 T-cell protein-tyrosine phosphatase Homo sapiens 0.996
CHEMBL3491 Cytochrome P450 2J2 Homo sapiens 0.995
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.992
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.978
CHEMBL1871 Androgen Receptor Homo sapiens 0.972
CHEMBL3262 Lanosterol synthase Rattus norvegicus 0.903
CHEMBL3559 Steryl-sulfatase Homo sapiens 0.876
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.862
CHEMBL4729 Cytochrome P450 2B6 Homo sapiens 0.805

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
355.5 355.2511 4.49 0 46.26 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.71 5.71 1 26 0.7

Structural Alerts

There are 1 structural alerts for CHEMBL2103987. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AXLOCHLTNQDFFS-BESJYZOMSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2103987



ACToR 13074-00-5
FDA SRS 1XA84ITL1H
Nikkaji J34.130D
PubChem 11725766
PubChem: Drugs of the Future 24714780
PubChem: Thomson Pharma 16831250
SureChEMBL SCHEMBL2110561
ZINC ZINC000004214912

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