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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL22077
CHEMBL22077
Compound Name HYCANTHONE
ChEMBL Synonyms Hycanthone | WIN 24,933 | ETRENOL | HYCANTHONE MESYLATE
Max Phase 0
Trade Names
Molecular Formula C20H24N2O2S

Additional synonyms for CHEMBL22077 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CC)CCNc1ccc(CO)c2Sc3ccccc3C(=O)c12
Standard InChI InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)2 ...
Download InChI
Standard InChI Key MFZWMTSUNYWVBU-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL22077

Molecule Features

CHEMBL22077 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 HYCANTHONE
The Cochrane Collaboration HYCANTHONE

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 CHEMBL22077. 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
CHEMBL3959 Quinone reductase 2 Homo sapiens 1.000
CHEMBL3623 Quinone reductase 1) Homo sapiens 0.967
CHEMBL2916 Telomerase reverse transcriptase Homo sapiens 0.839
CHEMBL5719 Cell division protein kinase 8 Homo sapiens 0.640
CHEMBL2964 Dual specificity mitogen-activated protein kinase kinase 2 Homo sapiens 0.548
CHEMBL4045 AMP-activated protein kinase, alpha-1 subunit Homo sapiens 0.390
CHEMBL2292 Dual-specificity tyrosine-phosphorylation regulated kinase 1A Homo sapiens 0.220
CHEMBL4900 Serine/threonine-protein kinase D2 Homo sapiens 0.219



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3959 Quinone reductase 2 Homo sapiens 1.000
CHEMBL3623 Quinone reductase 1) Homo sapiens 0.999
CHEMBL4045 AMP-activated protein kinase, alpha-1 subunit Homo sapiens 0.859
CHEMBL3836 LIM domain kinase 1 Homo sapiens 0.753
CHEMBL2916 Telomerase reverse transcriptase Homo sapiens 0.717
CHEMBL3778 Interleukin-1 receptor-associated kinase 4 Homo sapiens 0.698
CHEMBL4121 CaM kinase II beta Homo sapiens 0.658
CHEMBL3831 MAP/microtubule affinity-regulating kinase 2 Homo sapiens 0.553
CHEMBL5627 Leukocyte tyrosine kinase receptor Homo sapiens 0.475
CHEMBL3829 CaM kinase II gamma Homo sapiens 0.379
CHEMBL4900 Serine/threonine-protein kinase D2 Homo sapiens 0.262
CHEMBL5818 Serine/threonine-protein kinase PRKX Homo sapiens 0.248
CHEMBL2426 Casein kinase I gamma 1 Homo sapiens 0.247
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.213
CHEMBL4708 Serine/threonine-protein kinase MST2 Homo sapiens 0.212
CHEMBL2595 Protein kinase C nu Homo sapiens 0.211
CHEMBL5650 BR serine/threonine-protein kinase 1 Homo sapiens 0.202

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
356.5 356.1558 3.56 7 77.87 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.99 3.81 1.37 2 25 0.79

Structural Alerts

There are 1 structural alerts for CHEMBL22077. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MFZWMTSUNYWVBU-UHFFFAOYSA-N
PubChem SID: 104171314 SID: 11112528 SID: 11533028 SID: 144204082 SID: 170466535 SID: 26748752 SID: 26748753 SID: 423107 SID: 50122910 SID: 56424135
Wikipedia Hycanthone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL22077



ACToR 3105-97-3
BindingDB 50066721
Brenda 115819
ChEBI 52768
DrugCentral 1383
eMolecules 33507342
EPA CompTox Dashboard DTXSID9023128
FDA SRS 2BXX5EVN2A
IBM Patent System 4347A708573197D8EE8736E174896F9D
LINCS LSM-5614
Nikkaji J2.172E
PubChem 3634
PubChem: Thomson Pharma 15052008
SureChEMBL SCHEMBL314809
ZINC ZINC000003830916

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