Detailed information for compound 346905

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 496.557 | Formula: C29H28N4O4
  • H donors: 2 H acceptors: 5 LogP: 5.72 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCOC(=O)c1nc(c2ccc3c(n2)C(=O)C(=N)C=C3O)c2c(c1)c1ccccc1[nH]2
  • InChi: 1S/C29H28N4O4/c1-2-3-4-5-6-9-14-37-29(36)23-15-19-17-10-7-8-11-21(17)31-25(19)27(33-23)22-13-12-18-24(34)16-20(30)28(35)26(18)32-22/h7-8,10-13,15-16,30-31,34H,2-6,9,14H2,1H3
  • InChiKey: UPUKIXZRVOPINY-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0127 0.1447 0.1447
Loa Loa (eye worm) ACC-1 protein 0.0127 0.1447 0.1447
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0127 0.1447 0.1447
Loa Loa (eye worm) hypothetical protein 0.0127 0.1447 0.1447
Schistosoma mansoni nicotinic acetylcholine receptor alpha 0.0078 0.0546 0.2967
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0127 0.1447 0.7863
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0127 0.1447 0.7863
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0078 0.0546 0.0546
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0148 0.1841 1
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0078 0.0546 0.0546
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0127 0.1447 0.7863
Brugia malayi MH2 domain containing protein 0.0119 0.1299 0.1299
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0127 0.1447 0.7863
Echinococcus granulosus glycine receptor subunit beta 0.0127 0.1447 0.7863
Loa Loa (eye worm) hypothetical protein 0.0078 0.0546 0.0546
Onchocerca volvulus 0.0148 0.1841 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0127 0.1447 0.1447
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.1299 0.1299
Loa Loa (eye worm) hypothetical protein 0.0127 0.1447 0.1447
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0127 0.1447 0.1447
Echinococcus multilocularis serotonin transporter 0.0148 0.1841 1
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0127 0.1447 0.7863
Brugia malayi Cation transporter family protein 0.0127 0.1447 0.1447
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0127 0.1447 0.7863
Loa Loa (eye worm) hypothetical protein 0.0078 0.0546 0.0546
Echinococcus granulosus glycine receptor subunit alpha 1 0.0127 0.1447 0.7863
Treponema pallidum sodium- and chloride- dependent transporter 0.0148 0.1841 0.5
Echinococcus granulosus nAChR subunit 0.0127 0.1447 0.7863
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0127 0.1447 0.7863
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0127 0.1447 0.1447
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0127 0.1447 0.1447
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0127 0.1447 0.7863
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0127 0.1447 0.7863
Schistosoma mansoni nAChR subunit 0.0127 0.1447 0.7863
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0127 0.1447 0.7863
Loa Loa (eye worm) hypothetical protein 0.0078 0.0546 0.0546
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0127 0.1447 0.7863
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0127 0.1447 0.7863
Brugia malayi Cation transporter family protein 0.0127 0.1447 0.1447
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0127 0.1447 0.7863
Schistosoma mansoni nAChR subunit 0.0127 0.1447 0.7863
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.1299 0.1299
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0127 0.1447 0.7863
Loa Loa (eye worm) hypothetical protein 0.0148 0.1841 0.1841
Echinococcus multilocularis nAChR subunit 0.0078 0.0546 0.2967
Schistosoma mansoni nAChR subunit 0.0127 0.1447 0.7863
Loa Loa (eye worm) hypothetical protein 0.0127 0.1447 0.1447
Schistosoma mansoni nAChR subunit 0.0127 0.1447 0.7863
Loa Loa (eye worm) hypothetical protein 0.0127 0.1447 0.1447
Onchocerca volvulus 0.0127 0.1447 0.7863
Schistosoma mansoni nAChR subunit 0.0127 0.1447 0.7863
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0127 0.1447 0.1447
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0127 0.1447 0.1447
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0127 0.1447 0.1447
Echinococcus granulosus glycine receptor subunit alpha 1 0.0127 0.1447 0.7863
Echinococcus granulosus serotonin transporter 0.0148 0.1841 1
Loa Loa (eye worm) hypothetical protein 0.0127 0.1447 0.1447
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0127 0.1447 0.7863
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0127 0.1447 0.7863
Echinococcus granulosus glycine receptor subunit alpha 1 0.0127 0.1447 0.7863
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0127 0.1447 0.1447
Echinococcus multilocularis nAChR subunit 0.0127 0.1447 0.7863
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0127 0.1447 0.1447
Loa Loa (eye worm) hypothetical protein 0.0127 0.1447 0.1447
Echinococcus multilocularis glycine receptor subunit beta 0.0127 0.1447 0.7863
Loa Loa (eye worm) hypothetical protein 0.0127 0.1447 0.1447
Echinococcus multilocularis glycine receptor subunit beta 0.0127 0.1447 0.7863
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0127 0.1447 0.1447
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0587 1 1
Loa Loa (eye worm) hypothetical protein 0.0127 0.1447 0.1447
Onchocerca volvulus 0.0127 0.1447 0.7863
Loa Loa (eye worm) hypothetical protein 0.0127 0.1447 0.1447
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0127 0.1447 0.1447
Onchocerca volvulus 0.0127 0.1447 0.7863
Loa Loa (eye worm) ACC-1 protein 0.0127 0.1447 0.1447
Loa Loa (eye worm) hypothetical protein 0.0127 0.1447 0.1447
Loa Loa (eye worm) hypothetical protein 0.0127 0.1447 0.1447
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0127 0.1447 0.7863
Onchocerca volvulus 0.0127 0.1447 0.7863
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0127 0.1447 0.1447
Loa Loa (eye worm) GABA receptor subunit 0.0078 0.0546 0.0546
Loa Loa (eye worm) norepinephrine transporter 0.0148 0.1841 0.1841
Loa Loa (eye worm) hypothetical protein 0.0078 0.0546 0.0546
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0078 0.0546 0.0546
Loa Loa (eye worm) hypothetical protein 0.0127 0.1447 0.1447
Onchocerca volvulus 0.0078 0.0546 0.2967
Brugia malayi excitatory GABA receptor EXP-1A 0.0127 0.1447 0.1447
Loa Loa (eye worm) hypothetical protein 0.0078 0.0546 0.0546
Onchocerca volvulus 0.0078 0.0546 0.2967
Schistosoma mansoni nAChR subunit 0.0127 0.1447 0.7863
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0127 0.1447 0.1447
Schistosoma mansoni nAChR subunit 0.0127 0.1447 0.7863
Echinococcus granulosus glycine receptor subunit beta 0.0127 0.1447 0.7863
Onchocerca volvulus 0.0127 0.1447 0.7863
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0127 0.1447 0.1447
Loa Loa (eye worm) hypothetical protein 0.0127 0.1447 0.1447
Loa Loa (eye worm) hypothetical protein 0.0078 0.0546 0.0546
Loa Loa (eye worm) hypothetical protein 0.0078 0.0546 0.0546
Onchocerca volvulus Putative nachr subunit 0.0127 0.1447 0.7863
Loa Loa (eye worm) hypothetical protein 0.0587 1 1
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0127 0.1447 0.1447
Brugia malayi Cation transporter family protein 0.0127 0.1447 0.1447
Loa Loa (eye worm) LGC-31 protein 0.0127 0.1447 0.1447
Loa Loa (eye worm) hypothetical protein 0.0127 0.1447 0.1447
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0127 0.1447 0.1447
Loa Loa (eye worm) hypothetical protein 0.0127 0.1447 0.1447
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0127 0.1447 0.7863
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0127 0.1447 0.7863
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0127 0.1447 0.1447
Schistosoma mansoni sodium/chloride dependent transporter 0.0148 0.1841 1
Loa Loa (eye worm) hypothetical protein 0.0127 0.1447 0.1447
Onchocerca volvulus 0.0127 0.1447 0.7863
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0148 0.1841 0.1841
Loa Loa (eye worm) solute carrier family 6 member 4 0.0148 0.1841 0.1841
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0127 0.1447 0.7863
Loa Loa (eye worm) hypothetical protein 0.0078 0.0546 0.0546
Echinococcus granulosus nAChR subunit 0.0078 0.0546 0.2967
Loa Loa (eye worm) hypothetical protein 0.0078 0.0546 0.0546
Loa Loa (eye worm) serotonin transporter b 0.0148 0.1841 0.1841
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0127 0.1447 0.7863
Loa Loa (eye worm) hypothetical protein 0.0148 0.1841 0.1841
Loa Loa (eye worm) hypothetical protein 0.0587 1 1
Entamoeba histolytica hypothetical protein 0.0078 0.0546 0.5
Schistosoma mansoni neurotransmitter gated ion channel 0.0078 0.0546 0.2967
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0127 0.1447 0.7863
Loa Loa (eye worm) hypothetical protein 0.0127 0.1447 0.1447
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0127 0.1447 0.7863
Loa Loa (eye worm) hypothetical protein 0.0127 0.1447 0.1447
Loa Loa (eye worm) hypothetical protein 0.0148 0.1841 0.1841
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0127 0.1447 0.1447
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0078 0.0546 0.2967
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0127 0.1447 0.7863
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0127 0.1447 0.1447
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0078 0.0546 0.0546
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0127 0.1447 0.1447
Loa Loa (eye worm) hypothetical protein 0.0127 0.1447 0.1447

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.4 uM Cytotoxicity towards BE-NQ (NQO1-rich) human colon adenocarcinoma cell line ChEMBL. 16302813
IC50 (functional) = 35 uM Cytotoxicity towards BE-WT (NQO1-deficient) human colon adenocarcinoma cell line ChEMBL. 16302813
MET (ADMET) = 106 umol/min/mg Metabolism by recombinant human NQO1 monitored by spectrophotometric cytochrome assay ChEMBL. 16302813
Ratio IC50 (functional) = 10.3 Selectivity for BE-WT cell line over the BE-NQ cell line ChEMBL. 16302813

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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