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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105092
CHEMBL2105092
Compound Name ITAMELINE
ChEMBL Synonyms ITAMELINE
Max Phase 0
Trade Names
Molecular Formula C14H15ClN2O3

Additional synonyms for CHEMBL2105092 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CO\N=C\C1=CCCN(C1)C(=O)Oc2ccc(Cl)cc2
Standard InChI InChI=1S/C14H15ClN2O3/c1-19-16-9-11-3-2-8-17(10-11)14(18)20- ...
Download InChI
Standard InChI Key CTVQNEVLCGSTKL-CXUHLZMHSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2105092

Molecule Features

CHEMBL2105092 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 ITAMELINE
The Cochrane Collaboration ITAMELINE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2105092. 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
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.684

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5160 Transient receptor potential cation channel subfamily A member 1 Rattus norvegicus 0.699
CHEMBL5774 Monoglyceride lipase Mus musculus 0.407
CHEMBL5010 Monoacylglycerol lipase ABHD6 Mus musculus 0.314
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.258

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
294.7 294.0771 3.1 3 51.13 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.88 3.88 1 20 0.64

Structural Alerts

There are 7 structural alerts for CHEMBL2105092. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CTVQNEVLCGSTKL-CXUHLZMHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105092



ACToR 121750-57-0 145071-44-9
FDA SRS 5VO597V509
Nikkaji J596.934D J508.288I
PubChem 9571042
PubChem: Drugs of the Future 12014355
PubChem: Thomson Pharma 16889148
SureChEMBL SCHEMBL194611

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