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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL101740
CHEMBL101740
Compound Name CIDOXEPIN
ChEMBL Synonyms CIDOXEPIN | CIDOXEPIN HYDROCHLORIDE | P-4599
Max Phase 0
Trade Names
Molecular Formula C19H21NO

Additional synonyms for CHEMBL101740 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)CC\C=C/1\c2ccccc2COc3ccccc13
Standard InChI InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21- ...
Download InChI
Standard InChI Key ODQWQRRAPPTVAG-BOPFTXTBSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL101740

Molecule Features

CHEMBL101740 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov CIDOXEPIN
The Cochrane Collaboration CIDOXEPIN

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 CHEMBL101740. 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
CHEMBL3943 Histamine H1 receptor Cavia porcellus 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 1.000
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 1.000
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.995
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 0.994
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.984
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.956
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.863
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.674



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3943 Histamine H1 receptor Cavia porcellus 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 1.000
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.999
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 0.997
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.959
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 0.955
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.953
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.911
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.898
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.580
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.529
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.350
CHEMBL240 HERG Homo sapiens 0.325
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.265

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
279.4 279.1623 3.96 3 12.47 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.19 3.84 2.06 2 21 0.84

Structural Alerts

There are no structural alerts for CHEMBL101740

Compound Cross References

ChemSpider ChemSpider:ODQWQRRAPPTVAG-BOPFTXTBSA-N
Wikipedia Doxepin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL101740



ACToR 3607-18-9
BindingDB 50079527
ChEBI 36691
eMolecules 901799
FDA SRS F96TTB8728
IBM Patent System 6E7CB9871CA9AC74BE242F5882E773A6
LINCS LSM-42948
Nikkaji J9.508G J8.179E
PDBe D7V
PubChem 667468
PubChem: Thomson Pharma 15222195
SureChEMBL SCHEMBL684837
ZINC ZINC000000001148

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