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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1601669
CHEMBL1601669
Compound Name ALFACALCIDOL
ChEMBL Synonyms ALFACALCIDOL
Max Phase 4 (Approved)
Trade Names
Molecular Formula C27H44O2

Additional synonyms for CHEMBL1601669 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H]( ...
Download SMILES
Standard InChI InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15- ...
Download InChI
Standard InChI Key OFHCOWSQAMBJIW-AVJTYSNKSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1601669

Molecule Features

CHEMBL1601669 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
POLYCYSTIC OVARY SYNDROMED011085EFO:0000660POLYCYSTIC OVARY SYNDROME2ClinicalTrials
MUSCULAR DISEASESD009135EFO:0002970MUSCULAR DISEASE3ClinicalTrials
OSTEOPOROSISD010024EFO:0003882OSTEOPOROSIS3ClinicalTrials
OSTEOPOROSIS, POSTMENOPAUSALD015663EFO:0003854POSTMENOPAUSAL OSTEOPOROSIS3ClinicalTrials

Clinical Data

ClinicalTrials.gov ALFACALCIDOL
The Cochrane Collaboration ALFACALCIDOL

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 CHEMBL1601669. 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
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 0.999
CHEMBL3544 Orphan nuclear receptor LRH-1 Homo sapiens 0.999
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 0.999
CHEMBL4666 Steroidogenic factor 1 Homo sapiens 0.999
CHEMBL2748 Sucrase-isomaltase Homo sapiens 0.984
CHEMBL3041 Mu opioid receptor Bos taurus 0.857
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 0.669
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.567
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 0.367
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.364
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.330



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 1.000
CHEMBL4521 Cytochrome P450 24A1 Homo sapiens 1.000
CHEMBL4804 Dual specificity phosphatase Cdc25B Homo sapiens 1.000
CHEMBL1977 Vitamin D receptor Homo sapiens 1.000
CHEMBL3150 Vitamin D receptor Rattus norvegicus 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL3262 Lanosterol synthase Rattus norvegicus 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 1.000
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 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
CHEMBL5356 Cycloartenol synthase Arabidopsis thaliana 1.000
CHEMBL5355 Lanosterol synthase Saccharomyces cerevisiae S288c 1.000
CHEMBL4370 UDP-glucuronosyltransferase 2B7 Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL3544 Orphan nuclear receptor LRH-1 Homo sapiens 1.000
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 0.999
CHEMBL5868 Nuclear receptor ROR-alpha Homo sapiens 0.998
CHEMBL3464 Nitric oxide synthase, inducible Mus musculus 0.998

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
400.6 400.3341 6.53 6 40.46 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 7.64 7.64 0 29 0.53

Structural Alerts

There are 3 structural alerts for CHEMBL1601669. 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
A11CC03 - alfacalcidol

ChemSpider ChemSpider:OFHCOWSQAMBJIW-AVJTYSNKSA-N
PubChem SID: 50125753

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1601669



ACToR 125324-15-4
Brenda 41958
ChEBI 31186
DrugBank DB01436
DrugCentral 130
FDA SRS URQ2517572
Human Metabolome Database HMDB0015504
LipidMaps LMST03020231
MolPort MolPort-003-927-273
PharmGKB PA164746469
PubChem 5282181
PubChem: Drugs of the Future 123055313
PubChem: Thomson Pharma 14928232 14879155
Rhea 31186
SureChEMBL SCHEMBL3063
ZINC ZINC000012484965

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