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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL279516
CHEMBL279516
Compound Name INDORAMIN
ChEMBL Synonyms INDORAMIN | WY 21901 | INDORAMIN HYDROCHLORIDE | DORALESE TILTAB | WY-21,901 HCL | BARATOL
Max Phase 4 (Approved)
Trade Names DORALESE TILTAB | BARATOL
Molecular Formula C22H25N3O

Additional synonyms for CHEMBL279516 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c4ccccc4
Standard InChI InChI=1S/C22H25N3O/c26-22(17-6-2-1-3-7-17)24-19-11-14-25(15- ...
Download InChI
Standard InChI Key JXZZEXZZKAWDSP-UHFFFAOYSA-N

Sources

  • British National Formulary
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL279516

Molecule Features

CHEMBL279516 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
HypertensionD006973EFO:0000537hypertension4ATC

Clinical Data

ClinicalTrials.gov INDORAMIN
The Cochrane Collaboration INDORAMIN

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 CHEMBL279516. 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
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 1.000
CHEMBL1898 Serotonin 1b (5-HT1b) receptor Homo sapiens 1.000
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 1.000
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 1.000
CHEMBL217 Dopamine D2 receptor Homo sapiens 1.000
CHEMBL234 Dopamine D3 receptor Homo sapiens 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL219 Dopamine D4 receptor Homo sapiens 1.000
CHEMBL3138 Dopamine D3 receptor Rattus norvegicus 1.000
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 1.000
CHEMBL5879 Hematopoietic prostaglandin D synthase Homo sapiens 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 1.000
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.999
CHEMBL1792 Somatostatin receptor 5 Homo sapiens 0.999
CHEMBL2327 Neurokinin 2 receptor Homo sapiens 0.996
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.993
CHEMBL2439 Myeloperoxidase Homo sapiens 0.939
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.918
CHEMBL1804 Somatostatin receptor 2 Homo sapiens 0.899
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 0.834



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 1.000
CHEMBL1898 Serotonin 1b (5-HT1b) receptor Homo sapiens 1.000
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 1.000
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 1.000
CHEMBL217 Dopamine D2 receptor Homo sapiens 1.000
CHEMBL234 Dopamine D3 receptor Homo sapiens 1.000
CHEMBL219 Dopamine D4 receptor Homo sapiens 1.000
CHEMBL1792 Somatostatin receptor 5 Homo sapiens 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL3138 Dopamine D3 receptor Rattus norvegicus 1.000
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 1.000
CHEMBL1917 Somatostatin receptor 1 Homo sapiens 1.000
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 1.000
CHEMBL4077 Melanocortin receptor 1 Mus musculus 1.000
CHEMBL5879 Hematopoietic prostaglandin D synthase Homo sapiens 1.000
CHEMBL1804 Somatostatin receptor 2 Homo sapiens 1.000
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 0.999
CHEMBL2327 Neurokinin 2 receptor Homo sapiens 0.992
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.992

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
347.5 347.1998 3.6 5 48.13 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.88 2.87 1.5 3 26 0.74

Structural Alerts

There are no structural alerts for CHEMBL279516

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C02 - ANTIHYPERTENSIVES
C02C - ANTIADRENERGIC AGENTS, PERIPHERALLY ACTING
C02CA - Alpha-adrenoreceptor antagonists
C02CA02 - indoramin

ChemSpider ChemSpider:JXZZEXZZKAWDSP-UHFFFAOYSA-N
PubChem SID: 29217568 SID: 49671666
Wikipedia Indoramin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL279516



ACToR 26844-12-2
BindingDB 50033113
ChEBI 135470
DrugBank DB08950
DrugCentral 1443
eMolecules 5820569
EPA CompTox Dashboard DTXSID7048370
FDA SRS 0Z802HMY7H
Guide to Pharmacology 501
IBM Patent System A0A9233226A1350015E33E2DC0699FC6 87A2D47B010A055BADA466B45462BCA8
LINCS LSM-45580
Mcule MCULE-9172964530
Nikkaji J10.427B
PubChem 33625
PubChem: Thomson Pharma 14778365
SureChEMBL SCHEMBL49517
ZINC ZINC000000001567

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