Detailed information for compound 976575

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 524.973 | Formula: C26H21ClN2O6S
  • H donors: 0 H acceptors: 3 LogP: 4.97 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cccc(c1C(=O)N(c1ccc(cc1)Cl)C(=S)OCCN1C(=O)c2c(C1=O)cccc2)OC
  • InChi: 1S/C26H21ClN2O6S/c1-33-20-8-5-9-21(34-2)22(20)25(32)29(17-12-10-16(27)11-13-17)26(36)35-15-14-28-23(30)18-6-3-4-7-19(18)24(28)31/h3-13H,14-15H2,1-2H3
  • InChiKey: LADWMTJAKGNEQG-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
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0205 0.1382 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0205 0.1382 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0205 0.1382 0.1382
Echinococcus granulosus thioredoxin glutathione reductase 0.0125 0.0698 0.0698
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0205 0.1382 0.1382
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0205 0.1382 0.1382
Echinococcus granulosus para nitrobenzyl esterase 0.0205 0.1382 0.1382
Onchocerca volvulus 0.0205 0.1382 0.5
Trypanosoma brucei trypanothione reductase 0.0125 0.0698 1
Schistosoma mansoni acetylcholinesterase 0.0205 0.1382 0.1382
Toxoplasma gondii thioredoxin reductase 0.0125 0.0698 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0205 0.1382 1
Echinococcus granulosus neuroligin 0.0205 0.1382 0.1382
Brugia malayi Carboxylesterase family protein 0.1216 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0043 0 0.5
Echinococcus multilocularis neuroligin 0.0205 0.1382 0.1382
Echinococcus granulosus acetylcholinesterase 0.1216 1 1
Brugia malayi Carboxylesterase family protein 0.0205 0.1382 0.1382
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0043 0 0.5
Treponema pallidum NADH oxidase 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0205 0.1382 0.0736
Schistosoma mansoni BC026374 protein (S09 family) 0.0205 0.1382 0.1382
Loa Loa (eye worm) hypothetical protein 0.0205 0.1382 0.0736
Echinococcus granulosus carboxylesterase 5A 0.1216 1 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0043 0 0.5
Brugia malayi Carboxylesterase family protein 0.0205 0.1382 0.1382
Echinococcus granulosus BC026374 protein S09 family 0.0205 0.1382 0.1382
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0043 0 0.5
Plasmodium falciparum thioredoxin reductase 0.0125 0.0698 1
Brugia malayi glutathione reductase 0.0125 0.0698 0.0698
Brugia malayi Carboxylesterase family protein 0.0205 0.1382 0.1382
Loa Loa (eye worm) hypothetical protein 0.0205 0.1382 0.0736
Onchocerca volvulus 0.0205 0.1382 0.5
Loa Loa (eye worm) hypothetical protein 0.0205 0.1382 0.0736
Loa Loa (eye worm) hypothetical protein 0.1216 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0125 0.0698 0.0698
Echinococcus multilocularis carboxylesterase 5A 0.1216 1 1
Onchocerca volvulus 0.0205 0.1382 0.5
Loa Loa (eye worm) hypothetical protein 0.0205 0.1382 0.0736
Brugia malayi Thioredoxin reductase 0.0125 0.0698 0.0698
Echinococcus multilocularis para nitrobenzyl esterase 0.0205 0.1382 0.1382
Mycobacterium tuberculosis Carboxylesterase LipT 0.0205 0.1382 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0043 0 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0125 0.0698 1
Loa Loa (eye worm) carboxylesterase 0.1216 1 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0205 0.1382 0.1382
Echinococcus multilocularis acetylcholinesterase 0.1216 1 1
Loa Loa (eye worm) carboxylesterase 0.0205 0.1382 0.0736
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0205 0.1382 1
Echinococcus granulosus acetylcholinesterase 0.1216 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0205 0.1382 0.1382
Trichomonas vaginalis spcc417.12 protein, putative 0.0205 0.1382 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0205 0.1382 0.1382
Onchocerca volvulus 0.0205 0.1382 0.5
Loa Loa (eye worm) hypothetical protein 0.0205 0.1382 0.0736
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0125 0.0698 0.5048
Loa Loa (eye worm) carboxylesterase 0.0205 0.1382 0.0736
Leishmania major trypanothione reductase 0.0125 0.0698 1
Plasmodium falciparum glutathione reductase 0.0125 0.0698 1
Schistosoma mansoni gliotactin 0.0205 0.1382 0.1382
Brugia malayi hypothetical protein 0.0205 0.1382 0.1382
Onchocerca volvulus 0.0205 0.1382 0.5
Echinococcus multilocularis acetylcholinesterase 0.1216 1 1
Loa Loa (eye worm) hypothetical protein 0.0205 0.1382 0.0736
Schistosoma mansoni neuroligin 3 (S09 family) 0.0205 0.1382 0.1382
Brugia malayi Carboxylesterase family protein 0.0205 0.1382 0.1382
Plasmodium vivax glutathione reductase, putative 0.0125 0.0698 1
Trypanosoma cruzi trypanothione reductase, putative 0.0125 0.0698 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1216 1 1
Loa Loa (eye worm) hypothetical protein 0.1216 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.1216 1 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 69 uM Cytotoxicity against human MT4 cells by MTT assay ChEMBL. 19058881

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

No literature references available for this target.

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