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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL637
CHEMBL637
Compound Name VENLAFAXINE
ChEMBL Synonyms TARDCAPS XL | SUNVENIZ XL | MENTAVEN XL | EFEXOR | WY-45,030 | VENLAFAXINE HYDROCHLORIDE | EFFEXOR XR | EFFEXOR | VIEPAX | VENAXX XL | TRIXAT XL | POLITID XL | Effexor | EFEXOR XL | FORAVEN XL | WINFEX XL | RANFAXINE XL | BONILUX XL | VIEPAX XL | VENSIR XL | ALVENTA XL | VENLAFAXINE | TONPULAR XL | VEXARIN XL | VENLADEX XL | VAXALIN XL | TIFAXIN XL | RODOMEL XL | DEPEFEX XL | AMPHERO XL | VENLANEO XL | VENLABLUE XL | VENLALIC XL
Max Phase 4 (Approved)
Trade Names EFEXOR XL | POLITID XL | TRIXAT XL | VENAXX XL | VIEPAX | EFFEXOR | EFFEXOR XR | VENLAFAXINE HYDROCHLORIDE | FORAVEN XL | BONILUX XL | RANFAXINE XL | WINFEX XL | VENSIR XL | VIEPAX XL | ALVENTA XL | TONPULAR XL | AMPHERO XL | DEPEFEX XL | RODOMEL XL | TIFAXIN XL | VAXALIN XL | VENLADEX XL | VEXARIN XL | VENLABLUE XL | VENLANEO XL | EFEXOR | MENTAVEN XL | SUNVENIZ XL | TARDCAPS XL | VENLALIC XL
Molecular Formula C17H27NO2

Additional synonyms for CHEMBL637 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)C(CN(C)C)C2(O)CCCCC2
Standard InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9 ...
Download InChI
Standard InChI Key PNVNVHUZROJLTJ-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL637

Molecule Features

CHEMBL637 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Norepinephrine transporter inhibitor Norepinephrine transporter DailyMed
Serotonin transporter inhibitor Serotonin transporter DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Alzheimer DiseaseD000544EFO:0000249Alzheimers disease1ClinicalTrials
Bipolar DisorderD001714EFO:0000289bipolar disorder2ClinicalTrials
DementiaD003704HP:0000726dementia3ClinicalTrials
Prostatic NeoplasmsD011471EFO:0000673prostate adenocarcinoma3ClinicalTrials
Spinal Cord InjuriesD013119EFO:1001919Spinal cord injury2ClinicalTrials
Obsessive-Compulsive DisorderD009771EFO:0004242obsessive-compulsive disorder3ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma2ClinicalTrials
NeuralgiaD009437EFO:0005762neuropathic pain2ClinicalTrials
Parkinson DiseaseD010300EFO:0002508Parkinson's disease3ClinicalTrials
Depressive DisorderD003866EFO:0003761unipolar depression4ClinicalTrials
ATC
ClinicalTrials
Phobia, SocialD000072861EFO:1001917social anxiety disorder3ClinicalTrials
SchizophreniaD012559EFO:0000692schizophrenia3ClinicalTrials
FibromyalgiaD005356EFO:0005687fibromyalgia1ClinicalTrials
Cocaine-Related DisordersD019970EFO:0002610cocaine dependence2ClinicalTrials
Prostatic NeoplasmsD011471EFO:0001663prostate carcinoma3ClinicalTrials
AnxietyD001007EFO:0005230anxiety3ClinicalTrials
PainD010146EFO:0003843pain2ClinicalTrials
Panic DisorderD016584EFO:0004262panic disorder3ClinicalTrials

Clinical Data

ClinicalTrials.gov VENLAFAXINE
The Cochrane Collaboration VENLAFAXINE

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 CHEMBL637. 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
CHEMBL222 Norepinephrine transporter Homo sapiens 0.999
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.999
CHEMBL6184 Transporter Rattus norvegicus 0.978
CHEMBL228 Serotonin transporter Homo sapiens 0.893
CHEMBL238 Dopamine transporter Homo sapiens 0.669
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.533



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL222 Norepinephrine transporter Homo sapiens 0.999
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.998
CHEMBL6184 Transporter Rattus norvegicus 0.968
CHEMBL238 Dopamine transporter Homo sapiens 0.943
CHEMBL228 Serotonin transporter Homo sapiens 0.939
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.504
CHEMBL304 Norepinephrine transporter Rattus norvegicus 0.341

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
277.4 277.2042 3.04 5 32.7 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.27 2.48 .76 1 20 0.9

Structural Alerts

There are no structural alerts for CHEMBL637

Compound Cross References

ATC N - NERVOUS SYSTEM
N06 - PSYCHOANALEPTICS
N06A - ANTIDEPRESSANTS
N06AX - Other antidepressants
N06AX16 - venlafaxine

ChemSpider ChemSpider:PNVNVHUZROJLTJ-UHFFFAOYSA-N
DailyMed venlafaxine hydrochloride
PubChem SID: 144204978 SID: 170465123 SID: 174007175 SID: 26748923 SID: 90341232
Wikipedia Venlafaxine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL637



ACToR 93413-69-5
BindingDB 82071
Brenda 210372
ChEBI 9943
ChemicalBook CB7136180
DrugBank DB00285
DrugCentral 2813
eMolecules 902654
EPA CompTox Dashboard DTXSID6023737
Guide to Pharmacology 7321
Human Metabolome Database HMDB0061166 HMDB0005016
IBM Patent System B900374399FBB6D845F5DCB64EC27C5B
KEGG Ligand C07187
LINCS LSM-1616
Mcule MCULE-6632261838
MolPort MolPort-003-666-534
Nikkaji J347.732K
PharmGKB PA451866
PubChem 5656
PubChem: Thomson Pharma 15222119
SureChEMBL SCHEMBL35154

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