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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200807
CHEMBL1200807
Compound Name NORELGESTROMIN
ChEMBL Synonyms ORTHO EVRA | RWJ-10553 | NORELGESTROMIN | EVRA
Max Phase 4 (Approved)
Trade Names EVRA | ORTHO EVRA
Molecular Formula C21H29NO2

Additional synonyms for CHEMBL1200807 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@]12CC[C@H]3[C@@H](CCC4=C\C(=N\O)\CC[C@H]34)[C@@H]1CC[C@ ...
Download SMILES
Standard InChI InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16) ...
Download InChI
Standard InChI Key ISHXLNHNDMZNMC-VTKCIJPMSA-N

Sources

  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1200807

Molecule Features

CHEMBL1200807 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Progesterone receptor agonist Progesterone receptor DailyMed

Clinical Data

ClinicalTrials.gov NORELGESTROMIN
The Cochrane Collaboration NORELGESTROMIN

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 CHEMBL1200807. 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
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL208 Progesterone receptor Homo sapiens 1.000
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.997
CHEMBL3795 Melanocortin receptor 1 Homo sapiens 0.997
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.995
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.992
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.978
CHEMBL1994 Mineralocorticoid receptor Homo sapiens 0.962
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 0.956
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 0.392
CHEMBL4047 Retinoid X receptor beta Mus musculus 0.340
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.335
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 0.252



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL208 Progesterone receptor Homo sapiens 1.000
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL1743122 Solute carrier family 22 member 2 Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.999
CHEMBL3491 Cytochrome P450 2J2 Homo sapiens 0.999
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.998
CHEMBL4729 Cytochrome P450 2B6 Homo sapiens 0.998
CHEMBL3795 Melanocortin receptor 1 Homo sapiens 0.998
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 0.996
CHEMBL4218 Alpha trans-inducing protein (VP16) Herpes simplex virus (type 1 / strain 17) 0.986
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.984
CHEMBL5503 Nuclear receptor subfamily 1 group I member 3 Homo sapiens 0.946
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.920
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.916

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
327.5 327.2198 4.14 1 52.82 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.22 - 4.19 4.19 0 24 0.43

Structural Alerts

There are 10 structural alerts for CHEMBL1200807. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ISHXLNHNDMZNMC-VTKCIJPMSA-N
DailyMed norelgestromin
PubChem SID: 144206200
Wikipedia Norelgestromin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200807



ACToR 53016-31-2
EPA CompTox Dashboard DTXSID9046788
FDA SRS R0TAY3X631
MolPort MolPort-005-943-875
Nikkaji J968.614B J968.618E J393.542F
PubChem 9568628
PubChem: Thomson Pharma 14826505 14777350
SureChEMBL SCHEMBL3163347
ZINC ZINC000003973186

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