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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL324090
CHEMBL324090
Compound Name ABANOQUIL
ChEMBL Synonyms Abanoquil
Max Phase 0
Trade Names
Molecular Formula C22H25N3O4

Additional synonyms for CHEMBL324090 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2CCN(Cc2cc1OC)c3cc(N)c4cc(OC)c(OC)cc4n3
Standard InChI InChI=1S/C22H25N3O4/c1-26-18-7-13-5-6-25(12-14(13)8-19(18)27 ...
Download InChI
Standard InChI Key ANZIISNSHPKVRV-UHFFFAOYSA-N

Sources

  • GSK Malaria Screening
  • Scientific Literature
  • St Jude Leishmania Screening
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL324090

Molecule Features

CHEMBL324090 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 ABANOQUIL
The Cochrane Collaboration ABANOQUIL

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 CHEMBL324090. 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
CHEMBL1913 Platelet-derived growth factor receptor beta Homo sapiens 1.000
CHEMBL6032 Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens 1.000
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.854
CHEMBL4409 Phosphodiesterase 10A Homo sapiens 0.525

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1913 Platelet-derived growth factor receptor beta Homo sapiens 1.000
CHEMBL3467 P-glycoprotein 1 Mus musculus 1.000
CHEMBL6032 Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens 1.000
CHEMBL4409 Phosphodiesterase 10A Homo sapiens 0.514
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.486
CHEMBL4697 Hexose transporter 1 Plasmodium falciparum 0.480
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.330
CHEMBL2535 Glucose transporter Homo sapiens 0.295
CHEMBL4355 Serine/threonine-protein kinase GAK Homo sapiens 0.228
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.214

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
395.5 395.1845 3.41 5 79.07 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.3 3.32 2.14 3 29 0.71

Structural Alerts

There are 1 structural alerts for CHEMBL324090. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ANZIISNSHPKVRV-UHFFFAOYSA-N
Wikipedia Abanoquil

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL324090



ACToR 90402-40-7
BindingDB 50033109
EPA CompTox Dashboard DTXSID40238163
FDA SRS F738MWY53L
IBM Patent System 06C897CBCA5F4CE1872A28CB654E67E3
Nikkaji J355.445G
PubChem 164089
PubChem: Thomson Pharma 14878827
SureChEMBL SCHEMBL528781

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