Detailed information for compound 345478

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 436.505 | Formula: C27H24N4O2
  • H donors: 2 H acceptors: 3 LogP: 4.8 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccncc1)N/N=C(\c1cccc(c1O)CN(c1ccccc1)c1ccccc1)/C
  • InChi: 1S/C27H24N4O2/c1-20(29-30-27(33)21-15-17-28-18-16-21)25-14-8-9-22(26(25)32)19-31(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-18,32H,19H2,1H3,(H,30,33)/b29-20-
  • InChiKey: GVWHBNIMIHZHSL-BRPDVVIDSA-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 0.0894928 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.1632 0.5223 0.5223
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.1632 0.5223 0.5223
Loa Loa (eye worm) hypothetical protein 0.1632 0.5223 0.5223
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.1632 0.5223 0.5223
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.1632 0.5223 0.5223
Echinococcus multilocularis glycine receptor subunit beta 0.0894928 0.5 0.5
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0894928 0.5 0.5
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0894928 0.5 0.5
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0894928 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0894928 0.5 0.5
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0894928 0.5 0.5
Echinococcus granulosus mitogen activated protein kinase 0.232 1 1
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.1632 0.5223 0.5223
Echinococcus multilocularis glycine receptor subunit alpha 1 0.1632 0.5223 0.5223
Echinococcus granulosus glycine receptor subunit beta 0.0894928 0.5 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.232 1 0.5
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.1632 0.5223 0.5223
Trichomonas vaginalis CMGC family protein kinase 0.232 1 0.5
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0894928 0.5 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.1632 0.5223 0.5223
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.1632 0.5223 0.5223
Loa Loa (eye worm) hypothetical protein 0.1632 0.5223 0.5223
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.1632 0.5223 0.5223
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.1632 0.5223 0.5223
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0894928 0.5 0.5
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.1632 0.5223 0.5223
Schistosoma mansoni nAChR subunit 0.0894928 0.5 0.5
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0894928 0.5 0.5
Trichomonas vaginalis CMGC family protein kinase 0.232 1 0.5
Echinococcus multilocularis glycine receptor subunit beta 0.0894928 0.5 0.5
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0894928 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.1632 0.5223 0.5223
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0894928 0.5 0.5
Echinococcus granulosus nAChR subunit 0.1632 0.5223 0.5223
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0894928 0.5 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0894928 0.5 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0894928 0.5 0.5
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0894928 0.5 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.232 1 0.5
Trypanosoma brucei protein kinase, putative 0.232 1 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0894928 0.5 0.5
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0894928 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0894928 0.5 0.5
Onchocerca volvulus 0.0894928 0.5 0.5
Schistosoma mansoni serine/threonine protein kinase 0.232 1 1
Onchocerca volvulus Putative nachr subunit 0.1632 0.5223 1
Onchocerca volvulus 0.1632 0.5223 1
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0894928 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.1632 0.5223 0.5223
Loa Loa (eye worm) hypothetical protein 0.1632 0.5223 0.5223
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0894928 0.5 0.5
Schistosoma mansoni nAChR subunit 0.1632 0.5223 0.5223
Echinococcus multilocularis glycine receptor subunit alpha 1 0.1632 0.5223 0.5223
Loa Loa (eye worm) hypothetical protein 0.0894928 0.5 0.5
Brugia malayi Cation transporter family protein 0.1632 0.5223 0.5223
Loa Loa (eye worm) hypothetical protein 0.0894928 0.5 0.5
Schistosoma mansoni nAChR subunit 0.1632 0.5223 0.5223
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0894928 0.5 0.5
Giardia lamblia Kinase, CMGC MAPK 0.232 1 0.5
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.1632 0.5223 0.5223
Loa Loa (eye worm) hypothetical protein 0.0894928 0.5 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0894928 0.5 0.5
Schistosoma mansoni nAChR subunit 0.0894928 0.5 0.5
Loa Loa (eye worm) ACC-1 protein 0.0894928 0.5 0.5
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.1632 0.5223 0.5223
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.1632 0.5223 0.5223
Echinococcus multilocularis nAChR subunit 0.1632 0.5223 0.5223
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.1632 0.5223 0.5223
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0894928 0.5 0.5
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.1632 0.5223 0.5223
Onchocerca volvulus 0.0894928 0.5 0.5
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0894928 0.5 0.5
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.1632 0.5223 0.5223
Loa Loa (eye worm) hypothetical protein 0.0894928 0.5 0.5
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.1632 0.5223 0.5223
Schistosoma mansoni nAChR subunit 0.0894928 0.5 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.232 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0894928 0.5 0.5
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0894928 0.5 0.5
Onchocerca volvulus 0.0894928 0.5 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.232 1 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0894928 0.5 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.232 1 0.5
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.1632 0.5223 0.5223
Loa Loa (eye worm) hypothetical protein 0.0894928 0.5 0.5
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.1632 0.5223 0.5223
Schistosoma mansoni nAChR subunit 0.1632 0.5223 0.5223
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0894928 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0894928 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0894928 0.5 0.5
Schistosoma mansoni nAChR subunit 0.1632 0.5223 0.5223
Echinococcus multilocularis glycine receptor subunit alpha 1 0.1632 0.5223 0.5223
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0894928 0.5 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.1632 0.5223 0.5223
Onchocerca volvulus 0.1632 0.5223 1
Brugia malayi excitatory GABA receptor EXP-1A 0.1632 0.5223 0.5223
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0894928 0.5 0.5
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.1632 0.5223 0.5223
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.1632 0.5223 0.5223
Loa Loa (eye worm) hypothetical protein 0.0894928 0.5 0.5
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0894928 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0894928 0.5 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0894928 0.5 0.5
Loa Loa (eye worm) LGC-31 protein 0.1632 0.5223 0.5223
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0894928 0.5 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.1632 0.5223 0.5223
Loa Loa (eye worm) ACC-1 protein 0.1632 0.5223 0.5223
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.1632 0.5223 0.5223
Loa Loa (eye worm) LGC-31 protein 0.0894928 0.5 0.5
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0894928 0.5 0.5
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.1632 0.5223 0.5223
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0894928 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.1632 0.5223 0.5223
Schistosoma mansoni nAChR subunit 0.0894928 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0894928 0.5 0.5
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.1632 0.5223 0.5223
Entamoeba histolytica hypothetical protein 0.0879 0 0.5
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0894928 0.5 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0894928 0.5 0.5
Echinococcus granulosus glycine receptor subunit alpha 1 0.1632 0.5223 0.5223
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.1632 0.5223 0.5223
Loa Loa (eye worm) hypothetical protein 0.1632 0.5223 0.5223
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.1632 0.5223 0.5223
Loa Loa (eye worm) hypothetical protein 0.0894928 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.1632 0.5223 0.5223
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0894928 0.5 0.5
Trichomonas vaginalis CMGC family protein kinase 0.232 1 0.5
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.1632 0.5223 0.5223
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0894928 0.5 0.5
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.1632 0.5223 0.5223
Echinococcus granulosus glycine receptor subunit alpha 1 0.1632 0.5223 0.5223
Schistosoma mansoni nAChR subunit 0.1632 0.5223 0.5223
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0894928 0.5 0.5
Echinococcus granulosus glycine receptor subunit alpha 1 0.0894928 0.5 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.232 1 0.5
Schistosoma mansoni nAChR subunit 0.0894928 0.5 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.232 1 1
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.1632 0.5223 0.5223
Echinococcus granulosus glycine receptor subunit beta 0.0894928 0.5 0.5
Brugia malayi excitatory GABA receptor EXP-1A 0.0894928 0.5 0.5
Loa Loa (eye worm) ACC-1 protein 0.1632 0.5223 0.5223
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0894928 0.5 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.1632 0.5223 0.5223
Schistosoma mansoni nAChR subunit 0.0894928 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.1632 0.5223 0.5223
Echinococcus granulosus mitogen activated protein kinase 3 0.232 1 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.1632 0.5223 0.5223
Brugia malayi Cation transporter family protein 0.0894928 0.5 0.5
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0894928 0.5 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.232 1 0.5
Onchocerca volvulus 0.1632 0.5223 1
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.1632 0.5223 0.5223
Onchocerca volvulus 0.0894928 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.1632 0.5223 0.5223
Loa Loa (eye worm) hypothetical protein 0.1632 0.5223 0.5223
Echinococcus granulosus glycine receptor subunit alpha 1 0.0894928 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0894928 0.5 0.5
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0894928 0.5 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.232 1 0.5
Echinococcus multilocularis glycine receptor subunit beta 0.1632 0.5223 0.5223
Loa Loa (eye worm) hypothetical protein 0.0894928 0.5 0.5
Onchocerca volvulus Putative nachr subunit 0.0894928 0.5 0.5
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0894928 0.5 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.1632 0.5223 0.5223
Loa Loa (eye worm) hypothetical protein 0.1632 0.5223 0.5223
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0894928 0.5 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.1632 0.5223 0.5223
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0894928 0.5 0.5
Brugia malayi Cation transporter family protein 0.0894928 0.5 0.5
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.1632 0.5223 0.5223
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0894928 0.5 0.5
Onchocerca volvulus 0.0894928 0.5 0.5
Echinococcus multilocularis glycine receptor subunit beta 0.1632 0.5223 0.5223
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.1632 0.5223 0.5223
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0894928 0.5 0.5
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.1632 0.5223 0.5223
Schistosoma mansoni nAChR subunit 0.1632 0.5223 0.5223
Loa Loa (eye worm) hypothetical protein 0.1632 0.5223 0.5223
Echinococcus granulosus glycine receptor subunit alpha 1 0.0894928 0.5 0.5
Brugia malayi Cation transporter family protein 0.0894928 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.1632 0.5223 0.5223
Onchocerca volvulus 0.0894928 0.5 0.5
Echinococcus multilocularis nAChR subunit 0.0894928 0.5 0.5
Echinococcus granulosus glycine receptor subunit beta 0.1632 0.5223 0.5223
Brugia malayi Cation transporter family protein 0.1632 0.5223 0.5223
Onchocerca volvulus 0.1632 0.5223 1
Schistosoma mansoni nAChR subunit 0.1632 0.5223 0.5223
Loa Loa (eye worm) hypothetical protein 0.1632 0.5223 0.5223
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.232 1 1
Trichomonas vaginalis CMGC family protein kinase 0.232 1 0.5
Brugia malayi Cation transporter family protein 0.1632 0.5223 0.5223
Onchocerca volvulus 0.1632 0.5223 1
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.1632 0.5223 0.5223
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.1632 0.5223 0.5223
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.1632 0.5223 0.5223
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.1632 0.5223 0.5223
Onchocerca volvulus 0.1632 0.5223 1
Loa Loa (eye worm) hypothetical protein 0.1632 0.5223 0.5223
Echinococcus granulosus glycine receptor subunit beta 0.1632 0.5223 0.5223
Loa Loa (eye worm) ACC-1 protein 0.0894928 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0894928 0.5 0.5
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0894928 0.5 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.232 1 0.5
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.1632 0.5223 0.5223
Loa Loa (eye worm) hypothetical protein 0.1632 0.5223 0.5223
Loa Loa (eye worm) hypothetical protein 0.0894928 0.5 0.5
Schistosoma mansoni nAChR subunit 0.0894928 0.5 0.5
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0894928 0.5 0.5
Echinococcus granulosus nAChR subunit 0.0894928 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.1632 0.5223 0.5223

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 14.32 uM In vitro inhibitory concentration against Mycobacterium tuberculosis [H37Rv stain] ChEMBL. 16115763
IC50 (functional) > 14.32 uM In vitro inhibitory concentration against Mycobacterium tuberculosis [H37Rv stain] ChEMBL. 16115763
logP (ADMET) = 6.16 LogP against Mycobacterium tuberculosis [H37Rv stain] ChEMBL. 16115763
MIC (functional) = 3.57 uM In vitro minimal inhibitory concentration against Mycobacterium tuberculosis [H37Rv stain] ChEMBL. 16115763
MIC (functional) = 3.57 uM In vitro minimal inhibitory concentration against Mycobacterium tuberculosis [H37Rv stain] ChEMBL. 16115763

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mycobacterium tuberculosis ChEMBL23 16115763

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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