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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1456
CHEMBL1456
Compound Name MYCOPHENOLATE MOFETIL
ChEMBL Synonyms Cellcept | RS-61443 | CELLCEPT | RS-61443-190 | MYCOPHENOLATE MOFETIL HYDROCHLORIDE | MYCOPHENOLATE MOFETIL
Max Phase 4 (Approved)
Trade Names Cellcept | MYCOPHENOLATE MOFETIL | CELLCEPT
Molecular Formula C23H31NO7

Additional synonyms for CHEMBL1456 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)\CCC(=O)OCCN3CCOCC3
Standard InChI InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9- ...
Download InChI
Standard InChI Key RTGDFNSFWBGLEC-SYZQJQIISA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1456

Molecule Features

CHEMBL1456 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:Y Oral:Y Parenteral:Y Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Inosine-5'-monophosphate dehydrogenase (IMPDH) inhibitor Inosine-5'-monophosphate dehydrogenase (IMPDH) DailyMed PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
LECITHIN ACYLTRANSFERASE DEFICIENCYD007863Orphanet:79292FISH-EYE DISEASE1ClinicalTrials
MULTIPLE SCLEROSISD009103EFO:0003885MULTIPLE SCLEROSIS2ClinicalTrials
PANCREATIC NEOPLASMSD010190EFO:0002618PANCREATIC CARCINOMA1ClinicalTrials
SCLERODERMA, DIFFUSED045743EFO:0000404DIFFUSE SCLERODERMA1ClinicalTrials
MYASTHENIA GRAVISD009157EFO:0004991MYASTHENIA GRAVIS3ClinicalTrials
NEURONAL CEROID-LIPOFUSCINOSESD009472Orphanet:79264JUVENILE NEURONAL CEROID LIPOFUSCINOSIS2ClinicalTrials
GRAFT VS HOST DISEASED006086EFO:0004599ACUTE GRAFT VS. HOST DISEASE3ClinicalTrials
SJOGREN'S SYNDROMED012859EFO:0000699SJOGREN SYNDROME2ClinicalTrials
UVEITISD014605EFO:1001231UVEITIS3ClinicalTrials
NEPHROTIC SYNDROMED009404EFO:0004255NEPHROTIC SYNDROME3ClinicalTrials
PEMPHIGUSD010392EFO:0004719PEMPHIGUS VULGARIS3ClinicalTrials
VASCULITISD014657EFO:0006803VASCULITIS2ClinicalTrials
CARDIOVASCULAR DISEASESD002318EFO:0000319CARDIOVASCULAR DISEASE3ClinicalTrials
HEPATITIS CD006526EFO:0003047HEPATITIS C INFECTION3ClinicalTrials
HYPERTENSIOND006973EFO:0000537HYPERTENSION1ClinicalTrials
NEOPLASMSD009369EFO:0000311CANCER3ClinicalTrials
GLOMERULONEPHRITIS, IGAD005922EFO:0004194IGA GLOMERULONEPHRITIS3ClinicalTrials
RENAL INSUFFICIENCY, CHRONICD051436EFO:0003884CHRONIC KIDNEY DISEASE2ClinicalTrials

Clinical Data

ClinicalTrials.gov MYCOPHENOLATE MOFETIL
The Cochrane Collaboration MYCOPHENOLATE MOFETIL

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 CHEMBL1456. 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
CHEMBL2002 Inosine-5'-monophosphate dehydrogenase 2 Homo sapiens 1.000
CHEMBL1822 Inosine-5'-monophosphate dehydrogenase 1 Homo sapiens 1.000

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1822 Inosine-5'-monophosphate dehydrogenase 1 Homo sapiens 1.000
CHEMBL2002 Inosine-5'-monophosphate dehydrogenase 2 Homo sapiens 1.000
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.237

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
433.5 433.2101 3.21 10 94.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 1 0 8 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.87 6 3.69 3.67 1 31 0.44

Structural Alerts

There are 4 structural alerts for CHEMBL1456. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RTGDFNSFWBGLEC-SYZQJQIISA-N
DailyMed mycophenolate mofetil mycophenolate mofetil hydrochloride
PubChem SID: 144205239 SID: 170464859 SID: 29215409
Wikipedia Mycophenolate_mofetil

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1456



ACToR 128794-94-5 115007-34-6
Brenda 161549 13198
ChEBI 8764
DrugBank DB00688
DrugCentral 1859
EPA CompTox Dashboard DTXSID3023340
FDA SRS 9242ECW6R0
Guide to Pharmacology 6831
Human Metabolome Database HMDB0014826
IBM Patent System 868806F39E175F7BBF5D73F735426E54
KEGG Ligand C07908
LINCS LSM-43041
Nikkaji J378.713C
PharmGKB PA450566
PubChem 5281078
PubChem: Drugs of the Future 12014254
PubChem: Thomson Pharma 14758955
Selleck Mycophenolate-mofetil-(CellCept)
SureChEMBL SCHEMBL4195
ZINC ZINC000021297660

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