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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL110691
CHEMBL110691
Compound Name CHLORMADINONE ACETATE
ChEMBL Synonyms Chlormadinone acetate | CHLORMADINONE
Max Phase 4 (Approved)
Withdrawn Yes
Trade Names
Molecular Formula C23H29ClO4

Additional synonyms for CHEMBL110691 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H] ...
Download SMILES
Standard InChI InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20( ...
Download InChI
Standard InChI Key QMBJSIBWORFWQT-DFXBJWIESA-N

Sources

  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification
  • Withdrawn Drugs

Alternate Forms of Compound in ChEMBL


CHEMBL110691

Molecule Features

CHEMBL110691 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First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Withdrawn

Withdrawal Information

Year 1970
Country United Kingdom; United States
Reason Animal carcinogenicity (dogs)

Clinical Data

ClinicalTrials.gov CHLORMADINONE ACETATE
The Cochrane Collaboration CHLORMADINONE 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 CHEMBL110691. 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
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.999
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 0.998
CHEMBL3056 Androgen Receptor Mus musculus 0.997
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.997
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.993
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 0.976
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.974
CHEMBL208 Progesterone receptor Homo sapiens 0.903
CHEMBL4780 Acetylcholinesterase Torpedo californica 0.404
CHEMBL1871 Androgen Receptor Homo sapiens 0.257



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.999
CHEMBL4780 Acetylcholinesterase Torpedo californica 0.999
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.998
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.998
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 0.997
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 0.994
CHEMBL3056 Androgen Receptor Mus musculus 0.979
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.859
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.819
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.791
CHEMBL208 Progesterone receptor Homo sapiens 0.664
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.589
CHEMBL1871 Androgen Receptor Homo sapiens 0.556
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.384

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
404.9 404.1754 3.43 3 60.44 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.8 3.8 0 28 0.68

Structural Alerts

There are 3 structural alerts for CHEMBL110691. To view alerts please click here.

Compound Cross References

ATC G - GENITO URINARY SYSTEM AND SEX HORMONES
G03 - SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
G03D - PROGESTOGENS
G03DB - Pregnadien derivatives
G03DB06 - chlormadinone

ChemSpider ChemSpider:QMBJSIBWORFWQT-DFXBJWIESA-N
PubChem SID: 144204432 SID: 144207863 SID: 170465776 SID: 29215009 SID: 56422443 SID: 855775

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL110691



ACToR 8065-91-6 302-22-7
Brenda 156836
ChEBI 31394
DrugCentral 600
eMolecules 29541573 510926
EPA CompTox Dashboard DTXSID6020274
FDA SRS 0SY050L61N
IBM Patent System 81D78A321167C17084B72F09A3AC8A7E
KEGG Ligand C12729
LINCS LSM-4615
Mcule MCULE-9813306573
MolPort MolPort-002-507-139
Nikkaji J5.478J
PubChem 9324
PubChem: Thomson Pharma 14757329
SureChEMBL SCHEMBL15046
ZINC ZINC000003876041

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