Detailed information for compound 59541

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 346.422 | Formula: C22H22N2O2
  • H donors: 0 H acceptors: 2 LogP: 4.23 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccc2c3c1cc1ccccc1c3c(=O)n(c2=O)CCN(C)C
  • InChi: 1S/C22H22N2O2/c1-4-14-9-10-17-19-18(14)13-15-7-5-6-8-16(15)20(19)22(26)24(21(17)25)12-11-23(2)3/h5-10,13H,4,11-12H2,1-3H3
  • InChiKey: AUEBOFAZJRKWRR-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
Loa Loa (eye worm) hypothetical protein 0.0288 0.1352 0.1352
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0288 0.1352 0.1352
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0288 0.1352 0.1352
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0288 0.1352 0.191
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0288 0.1352 0.1352
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0079 0.0071 0.5
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.117 0.6776 1
Loa Loa (eye worm) serotonin transporter b 0.1694 1 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.0193 0.0193
Loa Loa (eye worm) hypothetical protein 0.0288 0.1352 0.1352
Loa Loa (eye worm) hypothetical protein 0.0288 0.1352 0.1352
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0079 0.0071 0.0071
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.032 0.155 0.2288
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0288 0.1352 0.1352
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0099 0.0193 0.0193
Leishmania major pteridine reductase 1 0.0079 0.0071 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0342 0.1689 0.1689
Plasmodium falciparum enoyl-acyl carrier reductase 0.117 0.6776 1
Schistosoma mansoni voltage-gated potassium channel 0.0099 0.0193 0.0193
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0288 0.1352 0.1352
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0079 0.0071 0.5
Toxoplasma gondii hypothetical protein 0.0288 0.1352 0.191
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0288 0.1352 0.1352
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0288 0.1352 0.1352
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0079 0.0071 0.5
Onchocerca volvulus 0.0288 0.1352 0.129
Leishmania major oxidoreductase-like protein 0.0079 0.0071 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0288 0.1352 0.1352
Echinococcus granulosus serotonin transporter 0.1694 1 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0288 0.1352 0.1352
Schistosoma mansoni dihydropteridine reductase 0.0079 0.0071 0.0071
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0288 0.1352 0.1352
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0288 0.1352 0.1352
Brugia malayi hypothetical protein 0.0288 0.1352 0.1352
Loa Loa (eye worm) hypothetical protein 0.0288 0.1352 0.1352
Loa Loa (eye worm) hypothetical protein 0.0288 0.1352 0.1352
Onchocerca volvulus 0.1694 1 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0288 0.1352 0.1352
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.117 0.6776 1
Plasmodium falciparum amino acid transporter, putative 0.0288 0.1352 0.191
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0288 0.1352 0.1352
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0288 0.1352 0.1352
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0288 0.1352 0.1352
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0288 0.1352 0.1352
Plasmodium vivax hypothetical protein, conserved 0.0288 0.1352 0.191
Plasmodium vivax enoyl-acyl carrier protein reductase 0.117 0.6776 1
Loa Loa (eye worm) norepinephrine transporter 0.1694 1 1
Loa Loa (eye worm) hypothetical protein 0.1694 1 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0288 0.1352 0.1352
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0079 0.0071 0.5
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0288 0.1352 0.1352
Echinococcus granulosus sodium and chloride dependent glycine 0.0288 0.1352 0.1352
Schistosoma mansoni voltage-gated potassium channel 0.0374 0.1882 0.1882
Echinococcus granulosus voltage gated potassium channel 0.0099 0.0193 0.0193
Schistosoma mansoni sodium/chloride dependent transporter 0.0288 0.1352 0.1352
Onchocerca volvulus 0.0288 0.1352 0.129
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0288 0.1352 0.191
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0288 0.1352 0.1352
Loa Loa (eye worm) hypothetical protein 0.1694 1 1
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0079 0.0071 0.5
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0079 0.0071 0.0071
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0342 0.1689 0.1689
Loa Loa (eye worm) hypothetical protein 0.0297 0.1411 0.1411
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0099 0.0193 0.0193
Schistosoma mansoni voltage-gated potassium channel 0.0374 0.1882 0.1882
Onchocerca volvulus 0.0288 0.1352 0.129
Trypanosoma brucei oxidoreductase-like protein 0.0079 0.0071 0.5
Loa Loa (eye worm) hypothetical protein 0.0288 0.1352 0.1352
Schistosoma mansoni sodium/chloride dependent transporter 0.1694 1 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.117 0.6776 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0342 0.1689 0.1689
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0079 0.0071 0.0071
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0288 0.1352 0.191
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0079 0.0071 0.0071
Loa Loa (eye worm) retinol dehydrogenase 12 0.0079 0.0071 0.0071
Plasmodium falciparum transporter, putative 0.0288 0.1352 0.191
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.117 0.6776 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0079 0.0071 0.0071
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0288 0.1352 0.1352
Schistosoma mansoni sodium-dependent amino acid transporter 0.0288 0.1352 0.1352
Echinococcus multilocularis voltage gated potassium channel 0.0099 0.0193 0.0193
Echinococcus multilocularis sodium and chloride dependent glycine 0.0288 0.1352 0.1352
Loa Loa (eye worm) hypothetical protein 0.0079 0.0071 0.0071
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.1694 1 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.0288 0.1352 0.1352
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.032 0.155 0.2288
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0342 0.1689 0.1689
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.117 0.6776 1
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0079 0.0071 0.5
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0288 0.1352 0.1352
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0288 0.1352 0.191
Treponema pallidum sodium- and chloride- dependent transporter 0.1694 1 0.5
Trichomonas vaginalis hypothetical protein 0.117 0.6776 1
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0079 0.0071 0.5
Toxoplasma gondii hypothetical protein 0.0288 0.1352 0.191
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0099 0.0193 0.0193
Echinococcus granulosus sodium and chloride dependent glycine 0.0288 0.1352 0.1352
Loa Loa (eye worm) hypothetical protein 0.0288 0.1352 0.1352
Plasmodium vivax amine transporter, putative 0.0288 0.1352 0.191
Loa Loa (eye worm) oxidoreductase 0.0079 0.0071 0.0071
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0079 0.0071 0.0071
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.117 0.6776 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.1694 1 1
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0079 0.0071 0.5
Echinococcus multilocularis serotonin transporter 0.1694 1 1
Loa Loa (eye worm) hypothetical protein 0.1694 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0099 0.0193 0.0193
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0288 0.1352 0.1352
Trypanosoma brucei pteridine reductase 1 0.0079 0.0071 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 7833 Cardiotoxicity by a neonatal rat heart myocyte assay ChEMBL. 8648600
IC50 (functional) = 183 nM Inhibitory activity against sensitive L1210 cell lines ChEMBL. 8648600
IC50 (functional) = 183 nM Inhibitory activity against sensitive L1210 cell lines ChEMBL. 8648600
IC50 (functional) = 235 nM Inhibitory activity against resistant murine leukemia L1210 cell lines. ChEMBL. 8648600
IC50 (functional) = 235 nM Inhibitory activity against resistant murine leukemia L1210 cell lines. ChEMBL. 8648600
IC50 (functional) = 409 nM An average for IC50 values in the two solid tumor cell lines and sensitive L1210 leukemia cell line. ChEMBL. 8648600
IC50 (functional) = 522 nM Inhibitory activity against AUC375 cell line ChEMBL. 8648600
IC50 (functional) = 522 nM Inhibitory activity against OVCAR-3 cell line ChEMBL. 8648600
IC50 (functional) = 522 nM An average for IC50 values in the two solid tumor cell lines. ChEMBL. 8648600
IC50 (functional) = 522 nM Inhibitory activity against OVCAR-3 cell line ChEMBL. 8648600
Toxicity ratio (functional) = 19 Toxicity ratio determined by the quotient of IC50 values in the mycocytes divided by the average value in the three tumor lines. ChEMBL. 8648600

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 8648600
Homo sapiens ChEMBL23 8648600

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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