Detailed information for compound 421283

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 472.403 | Formula: C26H27Cl2NO3
  • H donors: 0 H acceptors: 2 LogP: 7.11 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCc1cc(=O)c(c(n1C(=O)OCc1ccccc1)CC)Cc1c(Cl)cccc1Cl
  • InChi: 1S/C26H27Cl2NO3/c1-3-5-12-19-15-25(30)21(16-20-22(27)13-9-14-23(20)28)24(4-2)29(19)26(31)32-17-18-10-7-6-8-11-18/h6-11,13-15H,3-5,12,16-17H2,1-2H3
  • InChiKey: YTWTVTNVAIILJO-UHFFFAOYSA-N  


Substructure search Similarity search

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
Trypanosoma cruzi trypanothione reductase, putative 0.005 0.1261 0.4652
Onchocerca volvulus 0.0256 1 1
Mycobacterium tuberculosis Probable reductase 0.0115 0.3998 0.8342
Schistosoma mansoni hypothetical protein 0.0051 0.1304 0.0618
Mycobacterium ulcerans hydrolase 0.0085 0.271 1
Loa Loa (eye worm) transcription factor SMAD2 0.0127 0.4519 0.4519
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0115 0.3998 0.8342
Trypanosoma cruzi glyoxalase II 0.0085 0.271 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.005 0.1261 0.0564
Leishmania major hydroxyacylglutathione hydrolase, putative,glyoxalase II, putative 0.0085 0.271 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1191 0.0492
Trichomonas vaginalis disulfide oxidoreductase, putative 0.0089 0.2907 1
Schistosoma mansoni hypothetical protein 0.0085 0.271 0.2187
Trypanosoma cruzi metallo-beta-lactamase-like protein, putative 0.0085 0.271 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.1191 0.1191
Onchocerca volvulus 0.0051 0.1304 0.0597
Brugia malayi hypoxia-induced factor 1 0.016 0.5928 0.5928
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0128 0.4542 1
Echinococcus multilocularis hydroxyacylglutathione hydrolase 0.0085 0.271 0.2164
Mycobacterium tuberculosis Conserved hypothetical protein 0.0085 0.271 0.4417
Mycobacterium ulcerans hydrolase 0.0085 0.271 1
Onchocerca volvulus Putative hydrolase PNKD 0.0085 0.271 0.2118
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0115 0.3998 0.8342
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.1191 0.1191
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1191 0.0487
Loa Loa (eye worm) hypothetical protein 0.0252 0.981 0.981
Entamoeba histolytica metallo-beta-lactamase family protein 0.0085 0.271 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1191 0.0487
Loa Loa (eye worm) hypoxia-induced factor 1 0.016 0.5928 0.5928
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.025 0.9714 0.9894
Trypanosoma cruzi glyoxalase II 0.0085 0.271 1
Mycobacterium tuberculosis Possible hydrolase 0.0085 0.271 0.4417
Entamoeba histolytica alkyl sulfatase, putative 0.0085 0.271 1
Brugia malayi Cytochrome P450 family protein 0.0032 0.0466 0.0466
Loa Loa (eye worm) glutathione reductase 0.005 0.1261 0.1261
Toxoplasma gondii hydroxyacylglutathione hydrolase 0.0085 0.271 1
Giardia lamblia Hydroxyacylglutathione hydrolase 0.0085 0.271 0.5
Wolbachia endosymbiont of Brugia malayi metallo-beta-lactamase superfamily hydrolase 0.0085 0.271 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.271 0.271
Trypanosoma brucei hydroxyacylglutathione hydrolase, putative 0.0085 0.271 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.0466 0.0466
Entamoeba histolytica hypothetical protein, conserved 0.0085 0.271 1
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.025 0.9714 0.9894
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0115 0.3998 0.8342
Brugia malayi Chain A, Human Glyoxalase Ii With Cacodylate And Acetate Ions Present In The Active Site. 0.0085 0.271 0.271
Brugia malayi PAS domain containing protein 0.0052 0.1323 0.1323
Schistosoma mansoni peptidylglycine monooxygenase 0.0133 0.4748 0.4461
Mycobacterium ulcerans glyoxalase II, GloB 0.0085 0.271 1
Mycobacterium tuberculosis Beta lactamase like protein 0.0085 0.271 0.4417
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1191 0.0487
Loa Loa (eye worm) MH2 domain-containing protein 0.0127 0.4519 0.4519
Mycobacterium ulcerans hypothetical protein 0.0085 0.271 1
Trypanosoma cruzi metallo-beta-lactamase superfamily, putative 0.0085 0.271 1
Onchocerca volvulus 0.0085 0.271 0.2118
Echinococcus granulosus zinc phosphodiesterase 0.0085 0.271 0.2164
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0067 0.1978 0.1978
Entamoeba histolytica alkyl sulfatase, putative 0.0085 0.271 1
Schistosoma mansoni hypothetical protein 0.0181 0.6782 0.6729
Loa Loa (eye worm) hypothetical protein 0.0085 0.271 0.271
Leishmania major metallo-beta-lactamase family protein-like protein 0.0085 0.271 1
Schistosoma mansoni hypothetical protein 0.0181 0.6782 0.6729
Echinococcus multilocularis ETHE1 protein 0.0085 0.271 0.2164
Loa Loa (eye worm) hydroxyacylglutathione hydrolase 0.0085 0.271 0.271
Onchocerca volvulus 0.0085 0.271 0.2118
Mycobacterium tuberculosis Probable dehydrogenase 0.0115 0.3998 0.8342
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0115 0.3998 0.7031
Mycobacterium ulcerans hypothetical protein 0.0085 0.271 1
Trypanosoma cruzi glyoxalase II 0.0085 0.271 1
Loa Loa (eye worm) metallo-beta-lactamase superfamily protein 0.0085 0.271 0.271
Brugia malayi MH2 domain containing protein 0.0127 0.4519 0.4519
Schistosoma mansoni hypothetical protein 0.0085 0.271 0.2187
Leishmania major hypothetical protein, conserved 0.0085 0.271 1
Trypanosoma brucei glyoxalase II 0.0085 0.271 1
Entamoeba histolytica metallo-beta-lactamase superfamily protein 0.0085 0.271 1
Loa Loa (eye worm) thioredoxin reductase 0.005 0.1261 0.1261
Echinococcus granulosus geminin 0.0181 0.6782 0.6657
Treponema pallidum ribonuclease Z 0.0085 0.271 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1191 0.0492
Onchocerca volvulus Hydroxyacylglutathione hydrolase, mitochondrial homolog 0.0085 0.271 0.2118
Echinococcus granulosus survival motor neuron protein 1 0.0252 0.981 1
Mycobacterium tuberculosis Possible hydrolase 0.0085 0.271 0.4417
Brugia malayi glutathione reductase 0.005 0.1261 0.1261
Plasmodium vivax unspecified product 0.0085 0.271 1
Entamoeba histolytica type A flavoprotein, putative 0.0085 0.271 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1191 0.0492
Mycobacterium ulcerans beta lactamase-like protein 0.0085 0.271 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0085 0.271 0.4417
Loa Loa (eye worm) hypothetical protein 0.025 0.9714 0.9714
Brugia malayi metallo-beta-lactamase superfamily protein 0.0085 0.271 0.271
Echinococcus multilocularis metallo beta lactamase domain containing protein 0.0085 0.271 0.2164
Mycobacterium ulcerans putative regulatory protein 0.0038 0.0751 0.2772
Plasmodium vivax hydroxyacyl glutathione hydrolase, putative 0.0085 0.271 1
Schistosoma mansoni peptidyl-glycine monooxygenase 0.025 0.9714 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0133 0.4748 0.4748
Brugia malayi ethe1-prov protein 0.0085 0.271 0.271
Echinococcus multilocularis geminin 0.0181 0.6782 0.6657
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0115 0.3998 0.8342
Trypanosoma brucei metallo-beta-lactamase-like protein, putative 0.0085 0.271 1
Brugia malayi hypothetical protein 0.0174 0.6499 0.6499
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0128 0.4542 1
Echinococcus granulosus metallo beta lactamase domain containing protein 0.0085 0.271 0.2164
Mycobacterium ulcerans Zn-dependent glyoxylase 0.0085 0.271 1
Echinococcus granulosus single minded 2 0.0038 0.0751 0.0001
Entamoeba histolytica metallo-beta-lactamase family protein 0.0085 0.271 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0065 0.1894 0.1894
Echinococcus multilocularis transfer RNA-Lys 0.0038 0.0751 0.0001
Trypanosoma cruzi metallo-beta-lactamase superfamily, putative 0.0085 0.271 1
Leishmania major metallo-beta-lactamase family-like protein 0.0085 0.271 1
Trypanosoma cruzi hydroxyacylglutathione hydrolase, putative 0.0085 0.271 1
Mycobacterium tuberculosis Conserved protein 0.0085 0.271 0.4417
Loa Loa (eye worm) hypothetical protein 0.0085 0.271 0.271
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.025 0.9714 0.9714
Entamoeba histolytica type A flavoprotein, putative 0.0085 0.271 1
Echinococcus granulosus ETHE1 protein 0.0085 0.271 0.2164
Mycobacterium tuberculosis Conserved hypothetical protein 0.0085 0.271 0.4417
Schistosoma mansoni survival motor neuron protein 0.0051 0.1304 0.0618
Trypanosoma cruzi hydroxyacylglutathione hydrolase, putative 0.0085 0.271 1
Brugia malayi bHLH-PAS transcription factor 0.0038 0.0751 0.0751
Schistosoma mansoni dopamine-beta-monooxygenase 0.0133 0.4748 0.4461
Loa Loa (eye worm) pax transcription factor protein 2 0.0256 1 1
Loa Loa (eye worm) hydroxyacylglutathione hydrolase cytoplasmic 0.0085 0.271 0.271
Trypanosoma brucei trypanothione reductase 0.005 0.1261 0.4652
Plasmodium falciparum cytosolic glyoxalase II 0.0085 0.271 1
Mycobacterium tuberculosis Conserved protein 0.0085 0.271 0.4417
Chlamydia trachomatis ribonuclease Z 0.0085 0.271 0.5
Brugia malayi hypothetical protein 0.0252 0.981 0.981
Brugia malayi metallo-beta-lactamase superfamily protein 0.0085 0.271 0.271
Echinococcus multilocularis survival motor neuron protein 1 0.0252 0.981 1
Schistosoma mansoni zinc phosphodiesterase 0.0085 0.271 0.2187
Entamoeba histolytica metallo-beta-lactamase superfamily protein 0.0085 0.271 1
Toxoplasma gondii metallo-beta-lactamase domain-containing protein 0.0085 0.271 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1191 0.0487
Leishmania major cleavage and polyadenylation specificity factor, putative 0.0085 0.271 1
Echinococcus multilocularis zinc phosphodiesterase 0.0085 0.271 0.2164
Schistosoma mansoni single-minded 0.0052 0.1323 0.0639
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0051 0.1304 0.1304
Brugia malayi hypothetical protein 0.0038 0.075 0.075
Leishmania major trypanothione reductase 0.005 0.1261 0.4652
Schistosoma mansoni zinc phosphodiesterase 0.0085 0.271 0.2187
Schistosoma mansoni hydroxyacylglutathione hydrolase (Glyoxalase II) (Glx II) 0.0085 0.271 0.2187
Echinococcus multilocularis metallo beta lactamase domain containing protein 0.0085 0.271 0.2164
Echinococcus granulosus thioredoxin glutathione reductase 0.005 0.1261 0.0564
Echinococcus granulosus metallo beta lactamase domain containing protein 0.0085 0.271 0.2164
Echinococcus granulosus hydroxyacylglutathione hydrolase 0.0085 0.271 0.2164
Schistosoma mansoni hypothetical protein 0.0085 0.271 0.2187
Schistosoma mansoni aryl hydrocarbon receptor 0.0052 0.1323 0.0639
Entamoeba histolytica metallo-beta-lactamase family protein 0.0085 0.271 1
Trypanosoma brucei cleavage and polyadenylation specificity factor subunit, putative 0.0085 0.271 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.4748 0.4748
Mycobacterium ulcerans hydrolase 0.0085 0.271 1
Trypanosoma cruzi metallo-beta-lactamase-like protein, putative 0.0085 0.271 1
Giardia lamblia Hydroxyacylglutathione hydrolase 0.0085 0.271 0.5
Trichomonas vaginalis apoptosis inducing factor, putative 0.0089 0.2907 1
Mycobacterium tuberculosis Conserved protein 0.0085 0.271 0.4417
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0128 0.4542 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0128 0.4542 1
Brugia malayi hypothetical protein 0.0085 0.271 0.271
Loa Loa (eye worm) hypothetical protein 0.0085 0.271 0.271
Loa Loa (eye worm) hypothetical protein 0.0174 0.6499 0.6499
Brugia malayi Thioredoxin reductase 0.005 0.1261 0.1261
Giardia lamblia Metallo-beta-lactamase superfamily protein 0.0085 0.271 0.5
Mycobacterium ulcerans hypothetical protein 0.0085 0.271 1
Mycobacterium ulcerans hypothetical protein 0.0085 0.271 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.38 uM Inhibition of Escherichia coli DH5alpha His tagged Fab1 ChEMBL. 17095231
MIC (functional) = 8 ug ml-1 Antimicrobial activity against Staphylococcus aureus ATCC 29213 ChEMBL. 17095231

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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