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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2111066
CHEMBL2111066
Compound Name ISOTHIPENDYL
ChEMBL Synonyms ISOTHIPENDYL | ISOTHIPENDYL HYDROCHLORIDE
Max Phase 0
Trade Names
Molecular Formula C16H19N3S

Additional synonyms for CHEMBL2111066 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(CN1c2ccccc2Sc3cccnc13)N(C)C
Standard InChI InChI=1S/C16H19N3S/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15 ...
Download InChI
Standard InChI Key OQJBSDFFQWMKBQ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2111066

Molecule Features

CHEMBL2111066 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
PruritusD011537HP:0000989Pruritus0ATC

Clinical Data

ClinicalTrials.gov ISOTHIPENDYL
The Cochrane Collaboration ISOTHIPENDYL

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 CHEMBL2111066. 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
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 1.000
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.999
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.998
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.998
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.996
CHEMBL1287628 NADPH oxidase 1 Homo sapiens 0.992
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 0.983
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.970
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.966
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.871
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.819
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.750
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.721
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.720
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 0.710
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.632
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.260



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.998
CHEMBL5131 Trypanothione reductase Trypanosoma cruzi 0.997
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.996
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.994
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.994
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.986
CHEMBL1287628 NADPH oxidase 1 Homo sapiens 0.971
CHEMBL1941 Histamine H2 receptor Homo sapiens 0.889
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 0.876
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.836
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.582
CHEMBL2428 Myosin light chain kinase, smooth muscle Homo sapiens 0.567
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.538
CHEMBL4305 Intermediate conductance calcium-activated potassium channel protein 4 Homo sapiens 0.480
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.469
CHEMBL1741179 Probable DNA dC->dU-editing enzyme APOBEC-3A Homo sapiens 0.301
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.234
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.225

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
285.4 285.13 3.63 3 19.37 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.82 4.23 2.92 2 20 0.86

Structural Alerts

There are no structural alerts for CHEMBL2111066

Compound Cross References

ATC D - DERMATOLOGICALS
D04 - ANTIPRURITICS, INCL. ANTIHISTAMINES, ANESTHETICS, ETC.
D04A - ANTIPRURITICS, INCL. ANTIHISTAMINES, ANESTHETICS, ETC.
D04AA - Antihistamines for topical use
D04AA22 - isothipendyl

R - RESPIRATORY SYSTEM
R06 - ANTIHISTAMINES FOR SYSTEMIC USE
R06A - ANTIHISTAMINES FOR SYSTEMIC USE
R06AD - Phenothiazine derivatives
R06AD09 - isothipendyl

ChemSpider ChemSpider:OQJBSDFFQWMKBQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2111066



ACToR 482-15-5
ChEBI 135183
DrugBank DB08802
DrugCentral 1507
eMolecules 36758643
EPA CompTox Dashboard DTXSID5048267
Human Metabolome Database HMDB0015692
IBM Patent System 6CC21B01102A05B4B260F362456CD8CF
Nikkaji J5.785A
PubChem 3781
PubChem: Thomson Pharma 14948450
SureChEMBL SCHEMBL29234

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