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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200622
CHEMBL1200622
Compound Name PARICALCITOL
ChEMBL Synonyms ZEMPLAR | COMPOUND 49510 | PARICALCITOL
Max Phase 4 (Approved)
Trade Names ZEMPLAR | PARICALCITOL
Molecular Formula C27H44O3

Additional synonyms for CHEMBL1200622 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](\C=C\[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C3C[C@@H] ...
Download SMILES
Standard InChI InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7- ...
Download InChI
Standard InChI Key BPKAHTKRCLCHEA-UBFJEZKGSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1200622

Molecule Features

CHEMBL1200622 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HYPERPARATHYROIDISM, SECONDARYD006962EFO:1001173SECONDARY HYPERPARATHYROIDISM4ClinicalTrials
GLOMERULONEPHRITIS, IGAD005922EFO:0004194IGA GLOMERULONEPHRITIS3ClinicalTrials
HYPERSENSITIVITYD006967EFO:0003785ALLERGY2ClinicalTrials
HYPERPARATHYROIDISMD006961HP:0000843HYPERPARATHYROIDISM3ClinicalTrials
PROTEINURIAD011507HP:0000093PROTEINURIA3ClinicalTrials
RENAL INSUFFICIENCY, CHRONICD051436EFO:0003884CHRONIC KIDNEY DISEASE4ClinicalTrials
DIABETES MELLITUS, TYPE 2D003924EFO:0001360TYPE II DIABETES MELLITUS2ClinicalTrials

Clinical Data

ClinicalTrials.gov PARICALCITOL
The Cochrane Collaboration PARICALCITOL

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 CHEMBL1200622. 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 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.997
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 0.991
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.941
CHEMBL4098 Cathepsin S Mus musculus 0.680
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.594
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.556
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.423
CHEMBL3072 Androgen Receptor Rattus norvegicus 0.288
CHEMBL2878 Histone deacetylase 6 Mus musculus 0.219



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3150 Vitamin D receptor Rattus norvegicus 1.000
CHEMBL4521 Cytochrome P450 24A1 Homo sapiens 1.000
CHEMBL1977 Vitamin D receptor 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
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 1.000
CHEMBL4370 UDP-glucuronosyltransferase 2B7 Homo sapiens 1.000
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL3262 Lanosterol synthase Rattus norvegicus 0.999
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.998
CHEMBL4780 Acetylcholinesterase Torpedo californica 0.992
CHEMBL2331 Phenylethanolamine N-methyltransferase Bos taurus 0.984
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.982

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
416.6 416.329 4.86 5 60.69 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 3 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.9 5.9 0 30 0.56

Structural Alerts

There are 3 structural alerts for CHEMBL1200622. To view alerts please click here.

Compound Cross References

ATC H - SYSTEMIC HORMONAL PREPARATIONS, EXCL. SEX HORMONES AND INSULINS
H05 - CALCIUM HOMEOSTASIS
H05B - ANTI-PARATHYROID AGENTS
H05BX - Other anti-parathyroid agents
H05BX02 - paricalcitol

ChemSpider ChemSpider:BPKAHTKRCLCHEA-UBFJEZKGSA-N
DailyMed paricalcitol
PubChem SID: 144206540
Wikipedia Paricalcitol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200622



ACToR 131918-61-1
BindingDB 233195
ChEBI 7931
DrugBank DB00910
DrugCentral 2066
EPA CompTox Dashboard DTXSID4048640
FDA SRS 6702D36OG5
Guide to Pharmacology 2791
Human Metabolome Database HMDB0015046
KEGG Ligand C08127
LipidMaps LMST04030163
Nikkaji J1.157.530G
PharmGKB PA450798
PubChem 5281104
PubChem: Drugs of the Future 12015105
PubChem: Thomson Pharma 14880085 14758016
SureChEMBL SCHEMBL3655
ZINC ZINC000013911941

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