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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL260538
CHEMBL260538
Compound Name ULIPRISTAL ACETATE
ChEMBL Synonyms ELLAONE | ELLA | ESMYA | VA2914 | CDB-2914 | ULIPRISTAL ACETATE | ULIPRISTAL ACET | ULIPRISTAL ACETATE
Max Phase 4 (Approved)
Trade Names ELLAONE | ESMYA | ELLA
Molecular Formula C30H37NO4

Additional synonyms for CHEMBL260538 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)c1ccc(cc1)[C@H]2C[C@@]3(C)[C@@H](CC[C@]3(OC(=O)C)C(=O)C ...
Download SMILES
Standard InChI InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-2 ...
Download InChI
Standard InChI Key OOLLAFOLCSJHRE-ZHAKMVSLSA-N

Sources

  • British National Formulary
  • Orange Book
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL260538

Molecule Features

CHEMBL260538 compound icon
Drug Type:Natural Product-derived Rule of Five:N 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
Progesterone receptor modulator Progesterone receptor FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
AdenomyosisD062788EFO:1001757Adenomyosis2ClinicalTrials
Depressive DisorderD003866EFO:0003761unipolar depression2ClinicalTrials
HemorrhageD006470MP:0001914hemorrhage3ClinicalTrials
LeiomyomaD007889EFO:0000731uterine fibroid3ClinicalTrials
MenopauseD008593EFO:0003922menopause2ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma2ClinicalTrials

Clinical Data

ClinicalTrials.gov ULIPRISTAL ACETATE
The Cochrane Collaboration ULIPRISTAL ACETATE

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 CHEMBL260538. 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
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL242 Estrogen receptor beta Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.995
CHEMBL3056 Androgen Receptor Mus musculus 0.995
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.952
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.703
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 0.603
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.540
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.410
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.405
CHEMBL4402 Retinoid X receptor gamma Mus musculus 0.346
CHEMBL4047 Retinoid X receptor beta Mus musculus 0.292



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
CHEMBL3072 Androgen Receptor Rattus norvegicus 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
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL242 Estrogen receptor beta Homo sapiens 0.999
CHEMBL3056 Androgen Receptor Mus musculus 0.998
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.988
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.951
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.931
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.899
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.387
CHEMBL4662 Proteasome Macropain subunit MB1 Homo sapiens 0.251
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 0.232

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
475.6 475.2723 5.54 4 63.68 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.49 5.02 5.02 1 35 0.53

Structural Alerts

There are 3 structural alerts for CHEMBL260538. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OOLLAFOLCSJHRE-ZHAKMVSLSA-N
DailyMed ulipristal acetate
Wikipedia Ulipristal_acetate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL260538



ACToR 126784-99-4
BindingDB 50375424
ChEBI 71025
ChemicalBook CB31400406
DrugCentral 4166
EPA CompTox Dashboard DTXSID30155294
FDA SRS YF7V70N02B
Guide to Pharmacology 7460
MolPort MolPort-006-170-077
Nikkaji J533.262A
PDBe 2S0
PubChem 130904
PubChem: Thomson Pharma 14809844 14907730
Selleck ulipristal
SureChEMBL SCHEMBL544957
ZINC ZINC000003920657

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