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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200666
CHEMBL1200666
Compound Name CALCIPOTRIENE
ChEMBL Synonyms Dovonex | Sorilux | MC-903 | Calcipotriene | Calcipotriene Hydrate | Calcipotriol
Max Phase 4 (Approved)
Trade Names Dovonex | Sorilux | Calcipotriene
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

Mechanism of Action

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

Indications for CHEMBL1200666

MESH Heading MESH ID EFO ID EFO Term Max phase for indication
ACNE VULGARISD000152EFO:0003894ACNE2
PSORIASISD011565EFO:0000676PSORIASIS4

Molecule Features

CHEMBL1200666 compound icon
Drug Type:Natural Product 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

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL1200666

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
CHEMBL4521 Cytochrome P450 24A1 Homo sapiens 1.000
CHEMBL1977 Vitamin D receptor 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
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 0.998
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.992
CHEMBL3056 Androgen Receptor Mus musculus 0.991
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.878
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.858
CHEMBL4666 Steroidogenic factor 1 Homo sapiens 0.798
CHEMBL2748 Sucrase-isomaltase Homo sapiens 0.624
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.593
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 0.415
CHEMBL4893 Hepatitis C virus NS3 protease/helicase Hepatitis C virus 0.403
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.335
CHEMBL1825 TNF-alpha Homo sapiens 0.271



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
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
CHEMBL5845 Glycine receptor subunit alpha-1 Homo sapiens 1.000
CHEMBL4370 UDP-glucuronosyltransferase 2B7 Homo sapiens 1.000
CHEMBL3262 Lanosterol synthase Rattus norvegicus 1.000
CHEMBL3522 Cytochrome P450 17A1 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
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 1.000
CHEMBL3544 Orphan nuclear receptor LRH-1 Homo sapiens 0.998
CHEMBL2331 Phenylethanolamine N-methyltransferase Bos taurus 0.996
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.994
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.984
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.981

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
9.64 - .62 .62 0 30 0.58

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
ChEBI 50749
DrugBank DB02300
eMolecules 26985481
FDA SRS 143NQ3779B
Guide to Pharmacology 2778
Human Metabolome Database HMDB15567
LINCS LSM-42986
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 ZINC03921872

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