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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2107112
CHEMBL2107112
Compound Name TIXOCORTOL PIVALATE
ChEMBL Synonyms TIXOCORTOL PIVALATE | TIXOCORTOL
Max Phase 0
Trade Names
Molecular Formula C26H38O5S

Additional synonyms for CHEMBL2107112 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)C(=O)SCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@ ...
Download SMILES
Standard InChI InChI=1S/C26H38O5S/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18 ...
Download InChI
Standard InChI Key BISFDZNIUZIKJD-XDANTLIUSA-N

Sources

  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2107112

Molecule Features

CHEMBL2107112 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Nasal ObstructionD015508HP:0001742Nasal obstruction0ATC
ATC

Clinical Data

ClinicalTrials.gov TIXOCORTOL PIVALATE
The Cochrane Collaboration TIXOCORTOL PIVALATE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2107112. 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
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 0.998
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 0.932
CHEMBL2524 Alpha-galactosidase A Homo sapiens 0.905
CHEMBL3401 Pregnane X receptor Homo sapiens 0.379
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.237
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.230



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 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
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL3318 Tyrosinase Agaricus bisporus 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.999
CHEMBL1871 Androgen Receptor Homo sapiens 0.999
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.999
CHEMBL3401 Pregnane X receptor Homo sapiens 0.516
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.439

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
462.7 462.244 4.1 3 91.67 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.42 - 4.13 4.13 0 32 0.66

Structural Alerts

There are 9 structural alerts for CHEMBL2107112. To view alerts please click here.

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R01 - NASAL PREPARATIONS
R01A - DECONGESTANTS AND OTHER NASAL PREPARATIONS FOR TOPICAL USE
R01AD - Corticosteroids
R01AD07 - tixocortol

A - ALIMENTARY TRACT AND METABOLISM
A07 - ANTIDIARRHEALS, INTESTINAL ANTIINFLAMMATORY/ANTIINFECTIVE AGENTS
A07E - INTESTINAL ANTIINFLAMMATORY AGENTS
A07EA - Corticosteroids acting locally
A07EA05 - tixocortol

R - RESPIRATORY SYSTEM
R01 - NASAL PREPARATIONS
R01A - DECONGESTANTS AND OTHER NASAL PREPARATIONS FOR TOPICAL USE
R01AD - Corticosteroids
R01AD57 - tixocortol, combinations

ChemSpider ChemSpider:BISFDZNIUZIKJD-XDANTLIUSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2107112



ACToR 55560-96-8
ChEBI 63564
DrugCentral 4064
eMolecules 14063277
FDA SRS 6K28E35M3B
Nikkaji J128.623D
PubChem 15052414
SureChEMBL SCHEMBL6827
ZINC ZINC000004214485

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