ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200666
CHEMBL1200666
Compound Name CALCIPOTRIENE
ChEMBL Synonyms DOVONEX | MC-903 | CALCIPOTRIENE HYDRATE | MC 903 | SORILUX | CALCIPOTRIENE | CALCIPOTRIOL
Max Phase 4 (Approved)
Trade Names SORILUX | CALCIPOTRIENE | DOVONEX
Molecular Formula C27H40O3

Additional synonyms for CHEMBL1200666 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](\C=C\[C@@H](O)C1CC1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H] ...
Download SMILES
Standard InChI InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19( ...
Download InChI
Standard InChI Key LWQQLNNNIPYSNX-UROSTWAQSA-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


CHEMBL1200666

Molecule Features

CHEMBL1200666 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
ACNE VULGARISD000152EFO:0003894ACNE2ClinicalTrials
SCLERODERMA, SYSTEMICD012595EFO:0000717SYSTEMIC SCLERODERMA1ClinicalTrials
PSORIASISD011565EFO:0000676PSORIASIS4DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
ClinicalTrials
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
ATC
ATC
DailyMed

Clinical Data

ClinicalTrials.gov CALCIPOTRIENE
The Cochrane Collaboration CALCIPOTRIENE

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 CHEMBL1200666. 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
CHEMBL4521 Cytochrome P450 24A1 Homo sapiens 1.000
CHEMBL3150 Vitamin D receptor Rattus norvegicus 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 0.999
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 0.998
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.990
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.990
CHEMBL3544 Orphan nuclear receptor LRH-1 Homo sapiens 0.963
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.946
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.899
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.812
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.702
CHEMBL4402 Retinoid X receptor gamma Mus musculus 0.689
CHEMBL4666 Steroidogenic factor 1 Homo sapiens 0.688
CHEMBL4047 Retinoid X receptor beta Mus musculus 0.611
CHEMBL4893 Hepatitis C virus NS3 protease/helicase Hepatitis C virus 0.575
CHEMBL2748 Sucrase-isomaltase Homo sapiens 0.568
CHEMBL3041 Mu opioid receptor Bos taurus 0.361



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4521 Cytochrome P450 24A1 Homo sapiens 1.000
CHEMBL1977 Vitamin D receptor Homo sapiens 1.000
CHEMBL3150 Vitamin D receptor 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
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 1.000
CHEMBL4370 UDP-glucuronosyltransferase 2B7 Homo sapiens 1.000
CHEMBL3262 Lanosterol synthase Rattus norvegicus 1.000
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.999
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.998
CHEMBL2331 Phenylethanolamine N-methyltransferase Bos taurus 0.994
CHEMBL3544 Orphan nuclear receptor LRH-1 Homo sapiens 0.988
CHEMBL3056 Androgen Receptor Mus musculus 0.974

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
412.6 412.2977 4.68 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
- - 5.02 5.02 0 30 0.58

Structural Alerts

There are 3 structural alerts for CHEMBL1200666. To view alerts please click here.

Compound Cross References

ATC D - DERMATOLOGICALS
D05 - ANTIPSORIATICS
D05A - ANTIPSORIATICS FOR TOPICAL USE
D05AX - Other antipsoriatics for topical use
D05AX52 - calcipotriol, combinations

D - DERMATOLOGICALS
D05 - ANTIPSORIATICS
D05A - ANTIPSORIATICS FOR TOPICAL USE
D05AX - Other antipsoriatics for topical use
D05AX02 - calcipotriol

ChemSpider ChemSpider:LWQQLNNNIPYSNX-UROSTWAQSA-N
DailyMed calcipotriene calcipotriene hydrate
PubChem SID: 144206022 SID: 170464710 SID: 49681738 SID: 50112719

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200666



ACToR 112965-21-6
BindingDB 50369964
Brenda 147213
ChEBI 50749
DrugBank DB02300
DrugCentral 465
eMolecules 26985481
EPA CompTox Dashboard DTXSID0046648
FDA SRS 143NQ3779B
Guide to Pharmacology 2778
Human Metabolome Database HMDB0015567
LINCS LSM-42986
LipidMaps LMST03020106
NIH Clinical Collection SAM001246670
Nikkaji J490.503B J367.434G
PDBe MC9
PubChem 5288783
PubChem: Drugs of the Future 12014175
PubChem: Thomson Pharma 14855474 14855477
SureChEMBL SCHEMBL2853
ZINC ZINC000003921872

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