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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL63
CHEMBL63
Compound Name ROLIPRAM
ChEMBL Synonyms ZK 62 711 | ROLIPRAM | ZK-62771
Max Phase 2
Trade Names
Molecular Formula C16H21NO3

Additional synonyms for CHEMBL63 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1OC2CCCC2)C3CNC(=O)C3
Standard InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15( ...
Download InChI
Standard InChI Key HJORMJIFDVBMOB-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL63

Molecule Features

CHEMBL63 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Depressive DisorderD003866EFO:0003761unipolar depression1ClinicalTrials
Huntington DiseaseD006816Orphanet:399Huntington disease1ClinicalTrials
Multiple SclerosisD009103EFO:0003885multiple sclerosis2ClinicalTrials

Clinical Data

ClinicalTrials.gov ROLIPRAM
The Cochrane Collaboration ROLIPRAM

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 CHEMBL63. 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
CHEMBL275 Phosphodiesterase 4B Homo sapiens 1.000
CHEMBL3333 Phosphodiesterase 4A Sus scrofa 1.000
CHEMBL254 Phosphodiesterase 4A Homo sapiens 1.000
CHEMBL288 Phosphodiesterase 4D Homo sapiens 1.000
CHEMBL4247 ALK tyrosine kinase receptor Homo sapiens 0.935
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.677
CHEMBL222 Norepinephrine transporter Homo sapiens 0.216



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3333 Phosphodiesterase 4A Sus scrofa 1.000
CHEMBL254 Phosphodiesterase 4A Homo sapiens 1.000
CHEMBL275 Phosphodiesterase 4B Homo sapiens 1.000
CHEMBL288 Phosphodiesterase 4D Homo sapiens 1.000
CHEMBL4247 ALK tyrosine kinase receptor Homo sapiens 0.930
CHEMBL291 Phosphodiesterase 4C Homo sapiens 0.801
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.742
CHEMBL222 Norepinephrine transporter Homo sapiens 0.473
CHEMBL228 Serotonin transporter Homo sapiens 0.421

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
275.4 275.1521 2.62 4 47.56 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2 2 1 20 0.92

Structural Alerts

There are no structural alerts for CHEMBL63

Compound Cross References

ChemSpider ChemSpider:HJORMJIFDVBMOB-UHFFFAOYSA-N
PubChem SID: 144204223 SID: 170465962 SID: 26719663 SID: 26719664 SID: 26752319 SID: 26752320 SID: 50105263 SID: 56422401 SID: 85231212 SID: 855869 SID: 90341367
Wikipedia Rolipram

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL63



ACToR 61413-54-5 85416-75-7
BindingDB 14361
ChEBI 104872
DrugBank DB01954
eMolecules 594068
EPA CompTox Dashboard DTXSID3044124
Guide to Pharmacology 5313 5260
IBM Patent System 331342B9B36F0DF1BD419CE9FA0D939F
LINCS LSM-1471
MolPort MolPort-000-860-686
NIH Clinical Collection SAM001246766
Nikkaji J18.478K
PubChem 5092
PubChem: Drugs of the Future 12013590
PubChem: Thomson Pharma 15222043
Selleck Rolipram
SureChEMBL SCHEMBL27930

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