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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2356023
CHEMBL2356023
Compound Name DIHYDROTACHYSTEROL
ChEMBL Synonyms Hytakerol | A.T. 10 | DIHYDROTACHYSTEROL | DYGRATYL | DIHYDRAL | TACHYROL | DICHYSTEROL | VITAMIN D1
Max Phase 4 (Approved)
Trade Names DYGRATYL | DIHYDRAL | TACHYROL | A.T. 10 | Hytakerol
Molecular Formula C28H46O

Additional synonyms for CHEMBL2356023 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C\3/C[C@@H ...
Download SMILES
Standard InChI InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-1 ...
Download InChI
Standard InChI Key ILYCWAKSDCYMBB-OPCMSESCSA-N

Sources

  • British National Formulary
  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2356023

Molecule Features

CHEMBL2356023 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Mechanism of Action

Mechanism of Action ChEMBL Target References
Vitamin D receptor agonist Vitamin D receptor PubMed PubMed PubMed PubMed PubMed PubMed PubMed

Clinical Data

ClinicalTrials.gov DIHYDROTACHYSTEROL
The Cochrane Collaboration DIHYDROTACHYSTEROL

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 CHEMBL2356023. 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
CHEMBL1977 Vitamin D receptor Homo sapiens 1.000
CHEMBL3150 Vitamin D receptor Rattus norvegicus 1.000
CHEMBL4521 Cytochrome P450 24A1 Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.996
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.914
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.906
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.868
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.857
CHEMBL3056 Androgen Receptor Mus musculus 0.769
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.710
CHEMBL3262 Lanosterol synthase Rattus norvegicus 0.700
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.382
CHEMBL5600 Serine/threonine-protein kinase c-TAK1 Homo sapiens 0.308
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 0.206



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1977 Vitamin D receptor Homo sapiens 1.000
CHEMBL3150 Vitamin D receptor Rattus norvegicus 1.000
CHEMBL4521 Cytochrome P450 24A1 Homo sapiens 1.000
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 1.000
CHEMBL4804 Dual specificity phosphatase Cdc25B Homo sapiens 0.999
CHEMBL4370 UDP-glucuronosyltransferase 2B7 Homo sapiens 0.998
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.997
CHEMBL3262 Lanosterol synthase Rattus norvegicus 0.984
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.979
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.966
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.961
CHEMBL3180 Carboxylesterase 2 Homo sapiens 0.898
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.748
CHEMBL3464 Nitric oxide synthase, inducible Mus musculus 0.700
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.427
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 0.318

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
398.7 398.3549 7.72 5 20.23 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 9.66 9.66 0 29 0.47

Structural Alerts

There are 3 structural alerts for CHEMBL2356023. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A11 - VITAMINS
A11C - VITAMIN A AND D, INCL. COMBINATIONS OF THE TWO
A11CC - Vitamin D and analogues
A11CC02 - dihydrotachysterol

ChemSpider ChemSpider:ILYCWAKSDCYMBB-OPCMSESCSA-N
PubChem SID: 144205894

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2356023



ACToR 67-96-9
ChEBI 4591
DrugBank DB01070
DrugCentral 2841
EPA CompTox Dashboard DTXSID5022938
FDA SRS R5LM3H112R
Human Metabolome Database HMDB0015203
LipidMaps LMST03010056
Nikkaji J1.415J
PubChem 5311071
SureChEMBL SCHEMBL41340
ZINC ZINC000004212953

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