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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104085
CHEMBL2104085
Compound Name CILUTAZOLINE
ChEMBL Synonyms CILUTAZOLINE
Max Phase 0
Trade Names
Molecular Formula C14H18N2O

Additional synonyms for CHEMBL2104085 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(C2CC2)c(OCC3=NCCN3)c1
Standard InChI InChI=1S/C14H18N2O/c1-10-2-5-12(11-3-4-11)13(8-10)17-9-14-15 ...
Download InChI
Standard InChI Key JJFSSNDOOJCPLD-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104085

Molecule Features

CHEMBL2104085 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 CILUTAZOLINE
The Cochrane Collaboration CILUTAZOLINE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104085. 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
CHEMBL3923 Nischarin Homo sapiens 1.000
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 1.000
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.973
CHEMBL5221 Nischarin Rattus norvegicus 0.532
CHEMBL222 Norepinephrine transporter Homo sapiens 0.317
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.266



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3923 Nischarin Homo sapiens 1.000
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.999
CHEMBL5221 Nischarin Rattus norvegicus 0.997
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.454
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.385

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
230.3 230.1419 2.25 4 33.62 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.88 3.02 1.14 1 17 0.86

Structural Alerts

There are no structural alerts for CHEMBL2104085

Compound Cross References

ChemSpider ChemSpider:JJFSSNDOOJCPLD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104085



ACToR 104902-08-1
FDA SRS ZL910H358R
Nikkaji J326.096H
PubChem 193974
SureChEMBL SCHEMBL2108875
ZINC ZINC000000001151

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