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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 | Mycophenolate Mofetil HCl | Mycophenolate mofetil | RS-61443-190
Max Phase 4 (Approved)
Trade Names Cellcept | Mycophenolate Mofetil
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

Mechanism of Action

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

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

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 no structural alerts for CHEMBL1456

Alternate Forms of Compound in ChEMBL


CHEMBL1456

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

10uM


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
CHEMBL1825 TNF-alpha Homo sapiens 0.487
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.276
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

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
ChEBI 8764
DrugBank DB00688
FDA SRS 9242ECW6R0
Guide to Pharmacology 6831
Human Metabolome Database HMDB14826
IBM Patent System 868806F39E175F7BBF5D73F735426E54
KEGG Ligand C07908
MolPort MolPort-023-220-300
Nikkaji J378.713C
PubChem 5281078
PubChem: Drugs of the Future 12014254
PubChem: Thomson Pharma 14758955
Selleck Mycophenolate-mofetil-(CellCept)
SureChEMBL SCHEMBL4195
ZINC ZINC21297660

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