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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL51
CHEMBL51
Compound Name KETANSERIN
ChEMBL Synonyms R-41,468 | KETANSERIN | SUFREXAL | [3H]Ketanserin | Ketanserin Tartrate
Max Phase 4 (Approved)
Trade Names SUFREXAL
Molecular Formula C22H22FN3O3

Additional synonyms for CHEMBL51 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1ccc(cc1)C(=O)C2CCN(CCN3C(=O)Nc4ccccc4C3=O)CC2
Standard InChI InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(1 ...
Download InChI
Standard InChI Key FPCCSQOGAWCVBH-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Harvard Malaria Screening
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL51

Molecule Features

CHEMBL51 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Acute Kidney InjuryD058186HP:0001919Acute kidney injury3ClinicalTrials
Diabetic FootD017719EFO:1001459diabetic foot1ClinicalTrials

Clinical Data

ClinicalTrials.gov KETANSERIN
The Cochrane Collaboration KETANSERIN

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 CHEMBL51. 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
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 1.000
CHEMBL326 Alpha-1d adrenergic receptor Rattus norvegicus 1.000
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 1.000
CHEMBL6154 Tankyrase-2 Homo sapiens 1.000
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 1.000
CHEMBL3122 Alpha-1b adrenergic receptor Mesocricetus auratus 1.000
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 0.999
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.999
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.973
CHEMBL6164 Tankyrase-1 Homo sapiens 0.926
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.682
CHEMBL2536 Phospholipase D1 Homo sapiens 0.661
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.582
CHEMBL2734 Phospholipase D2 Homo sapiens 0.350



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 1.000
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 1.000
CHEMBL326 Alpha-1d adrenergic receptor Rattus norvegicus 1.000
CHEMBL6154 Tankyrase-2 Homo sapiens 1.000
CHEMBL3122 Alpha-1b adrenergic receptor Mesocricetus auratus 1.000
CHEMBL5366 Poly [ADP-ribose] polymerase 2 Homo sapiens 1.000
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 1.000
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 0.997
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.994
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.989
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.908
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.828
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 0.812
CHEMBL6164 Tankyrase-1 Homo sapiens 0.770
CHEMBL4641 Voltage-gated T-type calcium channel alpha-1G subunit Homo sapiens 0.700
CHEMBL4767 Vesicular acetylcholine transporter Homo sapiens 0.685
CHEMBL2734 Phospholipase D2 Homo sapiens 0.489
CHEMBL2536 Phospholipase D1 Homo sapiens 0.326
CHEMBL1941 Histamine H2 receptor Homo sapiens 0.257

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
395.4 395.1645 2.42 5 75.17 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.83 7.8 3.56 3.05 3 29 0.67

Structural Alerts

There are 1 structural alerts for CHEMBL51. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C02 - ANTIHYPERTENSIVES
C02K - OTHER ANTIHYPERTENSIVES
C02KD - Serotonin antagonists
C02KD01 - ketanserin

ChemSpider ChemSpider:FPCCSQOGAWCVBH-UHFFFAOYSA-N
PubChem SID: 104171396 SID: 11113781 SID: 144204416 SID: 170466645 SID: 26747132 SID: 26747133 SID: 26751962 SID: 26755333 SID: 50103875 SID: 50104634 SID: 90340810
Wikipedia Ketanserin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL51



ACToR 74050-98-9
BindingDB 21395
Brenda 72166
ChEBI 6123
ChemicalBook CB5704758
DrugBank DB12465
DrugCentral 1524
eMolecules 524609
EPA CompTox Dashboard DTXSID3023188
FDA SRS 97F9DE4CT4
Guide to Pharmacology 197 88
IBM Patent System C93F5A02D551BA1ABD2B445056ED09A4
KEGG Ligand C07464
LINCS LSM-3092
Mcule MCULE-6043966704
MolPort MolPort-003-666-642
Nikkaji J12.099E
PubChem 3822
PubChem: Drugs of the Future 12013738
PubChem: Thomson Pharma 14756745
Selleck Ketanserin-Vulketan-Gel
SureChEMBL SCHEMBL34294
ZINC ZINC000000537877

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