Detailed information for compound 235982

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.961 | Formula: C24H31ClNO3-
  • H donors: 1 H acceptors: 2 LogP: 2.79 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)[C@@H]1CCCN(C1)CCOCCC(c1ccccc1C)c1ccccc1.[Cl-]
  • InChi: 1S/C24H31NO3.ClH/c1-19-8-5-6-12-22(19)23(20-9-3-2-4-10-20)13-16-28-17-15-25-14-7-11-21(18-25)24(26)27;/h2-6,8-10,12,21,23H,7,11,13-18H2,1H3,(H,26,27);1H/p-1/t21-,23?;/m1./s1
  • InChiKey: IFFUPUDXXIEGAY-ZUDXCALOSA-M  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Plasmodium falciparum thioredoxin reductase 0.0851 0.3064 1
Trypanosoma cruzi trypanothione reductase, putative 0.0851 0.3064 1
Brugia malayi TAR-binding protein 0.0062 0.0143 0.0466
Leishmania major hypothetical protein, conserved 0.0078 0.0203 0.0189
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0295 0.1005 1
Brugia malayi MH1 domain containing protein 0.0029 0.0021 0.0067
Trypanosoma cruzi cysteine peptidase, putative 0.0063 0.0148 0.0169
Giardia lamblia NADH oxidase lateral transfer candidate 0.0295 0.1005 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.194 0.7101 0.8958
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0034 0.0038 0.0125
Trypanosoma cruzi pyridine nucleotide-disulphide oxidoreductase, putative 0.0078 0.0203 0.0355
Schistosoma mansoni lamin 0.0063 0.0147 0.0147
Loa Loa (eye worm) thioredoxin reductase 0.0851 0.3064 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase family protein 0.0078 0.0203 0.0663
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0123 0.0368 0.047
Trypanosoma brucei hypothetical protein, conserved 0.0078 0.0203 0.0189
Echinococcus granulosus mothers against decapentaplegic 5 0.0052 0.0107 0.0137
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0295 0.1005 0.294
Mycobacterium tuberculosis Probable dehydrogenase 0.194 0.7101 0.8958
Toxoplasma gondii NADPH-glutathione reductase 0.0295 0.1005 0.2803
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0295 0.1005 0.294
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0295 0.1005 0.2803
Plasmodium vivax glutathione reductase, putative 0.0851 0.3064 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.194 0.7101 0.8958
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0295 0.1005 0.1005
Trichomonas vaginalis glutathione reductase, putative 0.0295 0.1005 1
Entamoeba histolytica pyridine nucleotide-disulfide oxidoreductase family protein 0.0078 0.0203 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0022 0.0071
Trypanosoma cruzi cruzipain precursor, putative 0.0063 0.0148 0.0169
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0143 0.0182
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.2157 0.7903 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0295 0.1005 0.3059
Brugia malayi MH1 domain containing protein 0.0029 0.0021 0.0067
Echinococcus granulosus thioredoxin glutathione reductase 0.0861 0.3102 0.3959
Schistosoma mansoni smad 0.0052 0.0107 0.0107
Echinococcus granulosus apoptosis inducing factor 1 mitochondrial 0.0078 0.0203 0.0259
Schistosoma mansoni disulfide oxidoreductase 0.0078 0.0203 0.0203
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0295 0.1005 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0295 0.1005 0.294
Schistosoma mansoni intermediate filament proteins 0.0063 0.0147 0.0147
Schistosoma mansoni smad1 5 8 and 0.0052 0.0107 0.0107
Loa Loa (eye worm) hypothetical protein 0.0029 0.0022 0.0071
Trypanosoma cruzi cysteine peptidase, putative 0.0063 0.0148 0.0169
Entamoeba histolytica disulphide oxidoreductase, putative 0.0078 0.0203 0.5
Loa Loa (eye worm) hypothetical protein 0.0123 0.0368 0.1201
Loa Loa (eye worm) hypothetical protein 0.0062 0.0142 0.0464
Leishmania major trypanothione reductase 0.0851 0.3064 1
Loa Loa (eye worm) intermediate filament protein 0.0063 0.0147 0.0478
Brugia malayi NADPH:adrenodoxin oxidoreductase, mitochondrial precursor 0.0078 0.0203 0.0663
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0123 0.0368 0.047
Echinococcus multilocularis sulfide:quinone oxidoreductase 0.0078 0.0203 0.0259
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0058 0.0128 0.0101
Trypanosoma cruzi pyridine nucleotide-disulphide oxidoreductase, putative 0.0078 0.0203 0.0355
Trypanosoma brucei 2,4-dienoyl-coa reductase-like protein 0.0078 0.0203 0.0189
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0295 0.1005 0.294
Echinococcus granulosus pyridine nucleotide disulfide oxidoreductase 0.0078 0.0203 0.0259
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0143 0.0466
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0143 0.0466
Leishmania major NADH dehydrogenase, putative 0.0078 0.0203 0.0189
Echinococcus multilocularis apoptosis inducing factor 1 mitochondrial 0.0078 0.0203 0.0259
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0295 0.1005 0.3281
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0295 0.1005 1
Schistosoma mansoni sulfide quinone reductase 0.0078 0.0203 0.0203
Brugia malayi intermediate filament protein 0.0063 0.0147 0.0478
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0123 0.0368 0.0368
Brugia malayi cytoplasmic intermediate filament protein 0.0034 0.0038 0.0125
Treponema pallidum NADH oxidase 0.0295 0.1005 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0295 0.1005 0.3059
Echinococcus granulosus tar DNA binding protein 0.0062 0.0143 0.0182
Onchocerca volvulus 0.0063 0.0147 0.1366
Entamoeba histolytica thioredoxin reductase, putative 0.0078 0.0203 0.5
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0078 0.0203 0.0259
Onchocerca volvulus 0.0078 0.0203 0.1894
Trypanosoma cruzi trypanothione reductase, putative 0.0295 0.1005 0.3059
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0295 0.1005 0.294
Trypanosoma cruzi hypothetical protein, conserved 0.0078 0.0203 0.0355
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0217 0.0716 0.2335
Echinococcus granulosus NADPH:adrenodoxin oxidoreductase 0.0078 0.0203 0.0259
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0295 0.1005 0.3059
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0295 0.1005 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.194 0.7101 0.8958
Mycobacterium tuberculosis Probable oxidoreductase 0.2157 0.7903 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0295 0.1005 1
Echinococcus granulosus glutamate synthase 0.0078 0.0203 0.0259
Loa Loa (eye worm) hypothetical protein 0.003 0.0026 0.0085
Plasmodium falciparum thioredoxin reductase 0.0295 0.1005 0.2803
Echinococcus granulosus sulfide:quinone oxidoreductase 0.0078 0.0203 0.0259
Mycobacterium tuberculosis Probable reductase 0.194 0.7101 0.8958
Echinococcus granulosus lamin 0.0063 0.0147 0.0187
Schistosoma mansoni glutamate synthase 0.0078 0.0203 0.0203
Onchocerca volvulus 0.0063 0.0147 0.1366
Loa Loa (eye worm) transcription factor SMAD2 0.0767 0.2757 0.8995
Loa Loa (eye worm) hypothetical protein 0.0063 0.0147 0.0478
Loa Loa (eye worm) MH1 domain-containing protein 0.0052 0.0107 0.035
Brugia malayi Smad1 0.0052 0.0107 0.035
Loa Loa (eye worm) hypothetical protein 0.0123 0.0368 0.1201
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0295 0.1005 0.3059
Echinococcus granulosus tumor protein p63 0.2139 0.7836 1
Loa Loa (eye worm) glutathione reductase 0.0851 0.3064 1
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0295 0.1005 0.2803
Echinococcus granulosus smad 0.0052 0.0107 0.0137
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.194 0.7101 0.8958
Trypanosoma cruzi 2,4-dienoyl-coa reductase-like protein, putative 0.0078 0.0203 0.0355
Echinococcus granulosus lamin dm0 0.0063 0.0147 0.0187
Onchocerca volvulus 0.0313 0.1073 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0203 0.0663
Loa Loa (eye worm) nuclear factor I 0.0029 0.0021 0.0067
Loa Loa (eye worm) MH2 domain-containing protein 0.0767 0.2757 0.8995
Trypanosoma cruzi hypothetical protein, conserved 0.0078 0.0203 0.0355
Schistosoma mansoni sulfide quinone reductase 0.0078 0.0203 0.0203
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase family protein 0.0078 0.0203 0.0663
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0063 0.0147 0.0478
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0295 0.1005 0.3059
Schistosoma mansoni glutamate synthase 0.0078 0.0203 0.0203
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0295 0.1005 0.294
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0123 0.0368 0.0368
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0123 0.0368 0.0368
Schistosoma mansoni smad1 5 8 and 0.0052 0.0107 0.0107
Loa Loa (eye worm) RNA binding protein 0.0062 0.0143 0.0466
Brugia malayi glutathione reductase 0.0851 0.3064 1
Echinococcus multilocularis smad 0.0052 0.0107 0.0137
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0143 0.0143
Echinococcus multilocularis Smad4 0.0052 0.0107 0.0137
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0295 0.1005 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0295 0.1005 0.294
Echinococcus multilocularis mothers against decapentaplegic 5 0.0052 0.0107 0.0137
Echinococcus granulosus intermediate filament protein 0.0063 0.0147 0.0187
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0143 0.0143
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0295 0.1005 0.2803
Schistosoma mansoni hypothetical protein 0.0078 0.0203 0.0203
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.2157 0.7903 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0143 0.0143
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0078 0.0203 0.5
Echinococcus multilocularis NADPH:adrenodoxin oxidoreductase 0.0078 0.0203 0.0259
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0295 0.1005 0.1283
Echinococcus multilocularis lamin dm0 0.0063 0.0147 0.0187
Echinococcus multilocularis pyridine nucleotide disulfide oxidoreductase 0.0078 0.0203 0.0259
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0052 0.0107 0.0107
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0217 0.0716 0.2335
Brugia malayi Thioredoxin reductase 0.0851 0.3064 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.194 0.7101 0.8958
Echinococcus multilocularis lamin 0.0063 0.0147 0.0187
Trypanosoma brucei trypanothione reductase 0.0851 0.3064 1
Plasmodium falciparum glutathione reductase 0.0851 0.3064 1
Schistosoma mansoni smad1 5 8 and 0.0052 0.0107 0.0107
Echinococcus multilocularis tumor protein p63 0.2139 0.7836 1
Entamoeba histolytica glutamate synthase beta subunit, putative 0.0078 0.0203 0.5
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0295 0.1005 0.3059
Loa Loa (eye worm) Smad1 0.0052 0.0107 0.035
Leishmania major 2,4-dienoyl-coa reductase fadh1, putative 0.0078 0.0203 0.0189
Plasmodium falciparum glutathione reductase 0.0295 0.1005 0.2803
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.003 0.0026 0.0033
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0295 0.1005 0.1283
Echinococcus multilocularis thioredoxin glutathione reductase 0.0861 0.3102 0.3959
Schistosoma mansoni lamin 0.0063 0.0147 0.0147
Brugia malayi MH2 domain containing protein 0.0052 0.0107 0.035
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0143 0.0466
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0078 0.0203 0.0259
Loa Loa (eye worm) programmed cell death 8 0.0078 0.0203 0.0663
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0078 0.0203 0.5
Schistosoma mansoni cellular tumor antigen P53 0.0313 0.1073 0.1073
Brugia malayi Intermediate filament tail domain containing protein 0.0063 0.0147 0.0478
Brugia malayi RNA binding protein 0.0062 0.0143 0.0466
Brugia malayi MH2 domain containing protein 0.0052 0.0107 0.035
Brugia malayi MH1 domain containing protein 0.0052 0.0107 0.035
Plasmodium vivax thioredoxin reductase, putative 0.0851 0.3064 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0052 0.0107 0.035
Trypanosoma cruzi NADH dehydrogenase, putative 0.0078 0.0203 0.0355
Trypanosoma brucei pyridine nucleotide-disulphide oxidoreductase, putative 0.0078 0.0203 0.0189
Leishmania major hypothetical protein, conserved 0.0078 0.0203 0.0189
Echinococcus multilocularis musashi 0.0063 0.0147 0.0187
Brugia malayi MH2 domain containing protein 0.0767 0.2757 0.8995
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0295 0.1005 0.2803
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0052 0.0107 0.0137
Trypanosoma cruzi NADPH:adrenodoxin oxidoreductase, mitochondrial, putative 0.0078 0.0203 0.0355
Trypanosoma brucei NADH dehydrogenase 0.0078 0.0203 0.0189
Trichomonas vaginalis mercuric reductase, putative 0.0295 0.1005 1
Echinococcus multilocularis glutamate synthase 0.0078 0.0203 0.0259
Echinococcus granulosus TGF beta signal transducer SmadC 0.0052 0.0107 0.0137
Trypanosoma brucei NADPH:adrenodoxin oxidoreductase, mitochondrial, putative 0.0078 0.0203 0.0189
Schistosoma mansoni glutamate synthase 0.0078 0.0203 0.0203
Toxoplasma gondii thioredoxin reductase 0.0851 0.3064 1
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0295 0.1005 0.2803
Echinococcus granulosus cytoplasmic intermediate filament protein 0.003 0.0026 0.0033
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0078 0.0203 0.0259
Trypanosoma cruzi NADH dehydrogenase, putative 0.0078 0.0203 0.0355
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.2157 0.7903 1
Leishmania major hypothetical protein, conserved 0.0078 0.0203 0.0189
Brugia malayi MH1 domain containing protein 0.0052 0.0107 0.035
Echinococcus granulosus Smad4 0.0052 0.0107 0.0137
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0851 0.3064 0.3716
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0295 0.1005 0.1042
Entamoeba histolytica glutamate synthase beta subunit, putative 0.0078 0.0203 0.5
Loa Loa (eye worm) hypothetical protein 0.0313 0.1073 0.3502
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0143 0.0143
Leishmania major 2,4-dienoyl-coa reductase-like protein 0.0078 0.0203 0.0189
Schistosoma mansoni Smad4 0.0052 0.0107 0.0107
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0143 0.0143
Trypanosoma brucei pyridine nucleotide-disulphide oxidoreductase, putative 0.0078 0.0203 0.0189
Trypanosoma cruzi cysteine peptidase, putative 0.0063 0.0148 0.0169
Loa Loa (eye worm) pyridine nucleotide-disufhide oxidoreductase 0.0078 0.0203 0.0663
Loa Loa (eye worm) hypothetical protein 0.0029 0.0021 0.0067
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0295 0.1005 0.294
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0295 0.1005 0.3059
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0295 0.1005 0.3059
Brugia malayi glutamate synthase 0.0078 0.0203 0.0663
Trypanosoma cruzi 2,4-dienoyl-coa reductase fadh1, putative 0.0078 0.0203 0.0355
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0078 0.0203 0.0259

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 4.4 mg kg-1 Anticonvulsant activity measured by the inhibition of DMCM-induced seizures in mice. ChEMBL. 10543872
ED50 (functional) = 19 mg kg-1 The anticonvulsant activity of the compound was measured by performing rotarod test in mice. ChEMBL. 10543872
IC50 (binding) = 86 nM In vitro inhibition of [3H]-GABA uptake in rat synaptosomes ChEMBL. 10543872
Protective index (functional) = 4.3 Ratio for ED50 for inhibition of rotarod and inhibition of DMCM induced convulsions in mice ChEMBL. 10543872

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.