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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105485
CHEMBL2105485
Compound Name TOLCICLATE
ChEMBL Synonyms K 9147 | TOLCICLATE
Max Phase 0
Trade Names
Molecular Formula C20H21NOS

Additional synonyms for CHEMBL2105485 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C(=S)Oc1ccc2C3CCC(C3)c2c1)c4cccc(C)c4
Standard InChI InChI=1S/C20H21NOS/c1-13-4-3-5-16(10-13)21(2)20(23)22-17-8-9 ...
Download InChI
Standard InChI Key CANCCLAKQQHLNK-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2105485

Molecule Features

CHEMBL2105485 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov TOLCICLATE
The Cochrane Collaboration TOLCICLATE

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 CHEMBL2105485. 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
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.535

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
323.5 323.1344 5.16 2 12.47 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 1 2 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.52 5.52 2 23 0.71

Structural Alerts

There are 2 structural alerts for CHEMBL2105485. To view alerts please click here.

Compound Cross References

ATC D - DERMATOLOGICALS
D01 - ANTIFUNGALS FOR DERMATOLOGICAL USE
D01A - ANTIFUNGALS FOR TOPICAL USE
D01AE - Other antifungals for topical use
D01AE19 - tolciclate

ChemSpider ChemSpider:CANCCLAKQQHLNK-UHFFFAOYSA-N
PubChem SID: 170465866

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105485



ACToR 50838-36-3
Brenda 109656
ChEBI 32242
DrugCentral 3614
EPA CompTox Dashboard DTXSID0057758
IBM Patent System FF30FBB4E5847FDE85534CC912185652
Nikkaji J4.426A
PubChem 5506
PubChem: Drugs of the Future 12012602
PubChem: Thomson Pharma 14777150
SureChEMBL SCHEMBL152740

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