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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL267431
CHEMBL267431
Compound Name ASOPRISNIL
ChEMBL Synonyms BAY86-5294 | ASOPRISNIL | J867
Max Phase 3
Trade Names
Molecular Formula C28H35NO4

Additional synonyms for CHEMBL267431 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c5 ...
Download SMILES
Standard InChI InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26- ...
Download InChI
Standard InChI Key GJMNAFGEUJBOCE-MEQIQULJSA-N

Sources

  • Clinical Candidates
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL267431

Molecule Features

CHEMBL267431 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

Mechanism of Action

Mechanism of Action ChEMBL Target References
Progesterone receptor modulator Progesterone receptor PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
LEIOMYOMAD007889EFO:0000731UTERINE FIBROID2ClinicalTrials
ENDOMETRIOSISD004715EFO:0001065ENDOMETRIOSIS2ClinicalTrials
MENOPAUSED008593EFO:0003922MENOPAUSE2ClinicalTrials
MENORRHAGIAD008595EFO:0003945MENORRHAGIA2ClinicalTrials

Clinical Data

ClinicalTrials.gov ASOPRISNIL
The Cochrane Collaboration ASOPRISNIL

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 CHEMBL267431. 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
CHEMBL208 Progesterone receptor Homo sapiens 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL242 Estrogen receptor beta Homo sapiens 0.998
CHEMBL3072 Androgen Receptor Rattus norvegicus 0.998
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.994
CHEMBL3041 Mu opioid receptor Bos taurus 0.939
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 0.933
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.760
CHEMBL4047 Retinoid X receptor beta Mus musculus 0.633
CHEMBL4402 Retinoid X receptor gamma Mus musculus 0.627
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.462
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 0.335
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.279



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL208 Progesterone receptor Homo sapiens 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL4218 Alpha trans-inducing protein (VP16) Herpes simplex virus (type 1 / strain 17) 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 0.998
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.993
CHEMBL242 Estrogen receptor beta Homo sapiens 0.987
CHEMBL3056 Androgen Receptor Mus musculus 0.915
CHEMBL3041 Mu opioid receptor Bos taurus 0.890
CHEMBL5800 Falcipain 2 Plasmodium falciparum 0.816
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.719
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.697
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.630
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.599
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.557
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.321
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 0.262

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
449.6 449.2566 4.46 5 68.12 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.76 - 5.08 5.08 1 33 0.41

Structural Alerts

There are 9 structural alerts for CHEMBL267431. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GJMNAFGEUJBOCE-MEQIQULJSA-N
Wikipedia Asoprisnil

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL267431



ACToR 199396-76-4
FDA SRS 72W09924WP
Guide to Pharmacology 2883
MolPort MolPort-042-665-735
Nikkaji J1.398.666E
PDBe AS0
PubChem 9577221
PubChem: Drugs of the Future 12014969
PubChem: Thomson Pharma 14833248 14881947
SureChEMBL SCHEMBL58611
ZINC ZINC000003936191

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