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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL455706
CHEMBL455706
Compound Name CALUSTERONE
ChEMBL Synonyms CALUSTERONE | U-22,550
Max Phase 0
Trade Names
Molecular Formula C21H32O2

Additional synonyms for CHEMBL455706 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C ...
Download SMILES
Standard InChI InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20 ...
Download InChI
Standard InChI Key IVFYLRMMHVYGJH-PVPPCFLZSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL455706

Molecule Features

CHEMBL455706 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 CALUSTERONE
The Cochrane Collaboration CALUSTERONE

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 CHEMBL455706. 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
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL208 Progesterone receptor Homo sapiens 0.996
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.990
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.904
CHEMBL3056 Androgen Receptor Mus musculus 0.877
CHEMBL3559 Steryl-sulfatase Homo sapiens 0.707



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL208 Progesterone receptor Homo sapiens 0.992
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.991
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.901
CHEMBL3559 Steryl-sulfatase Homo sapiens 0.818
CHEMBL3056 Androgen Receptor Mus musculus 0.588
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.576
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.344
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.206

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
316.5 316.2402 4.52 0 37.3 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.09 4.09 0 23 0.71

Structural Alerts

There are 2 structural alerts for CHEMBL455706. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IVFYLRMMHVYGJH-PVPPCFLZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL455706



ACToR 17021-26-0
ChEBI 135356
DrugBank DB01564
DrugCentral 468
EPA CompTox Dashboard DTXSID0022723
FDA SRS 0678G6Q58A
Human Metabolome Database HMDB0004627
IBM Patent System 47E7F8EFAF7075F66FCE77F35D42081F
Nikkaji J9.069G
PubChem 28204
SureChEMBL SCHEMBL4509
ZINC ZINC000004215173

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