TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 451.581 | Formula: C25H29N3O3S
H donors: 1 H acceptors: 2 LogP: 5.54 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: Cc1c(=O)[nH]c(=O)n(c1SC1CCCCC1)COCN(c1ccccc1)c1ccccc1
InChi: 1S/C25H29N3O3S/c1-19-23(29)26-25(30)28(24(19)32-22-15-9-4-10-16-22)18-31-17-27(20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-3,5-8,11-14,22H,4,9-10,15-18H2,1H3,(H,26,29,30)
InChiKey: CYRQMRBLFROIKI-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	glutathione reductase	0.0033	0.0356	0.0879
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0259	0.0259
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0033	0.0356	0.2108
Brugia malayi	Carboxylesterase family protein	0.0173	0.4054	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0029	0.0259	0.1532
Brugia malayi	Carboxylesterase family protein	0.0029	0.0259	0.0639
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0075	0.147	0.8246
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0054	0.0925	0.5
Brugia malayi	Probable ClpP-like protease	0.0054	0.0925	0.2281
Schistosoma mansoni	calcium-activated potassium channel	0.0398	1	1
Echinococcus granulosus	acetylcholinesterase	0.0173	0.4054	0.4054
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0029	0.0259	0.0259
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0075	0.147	0.8692
Echinococcus multilocularis	neuroligin	0.0029	0.0259	0.0259
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0029	0.0259	0.0259
Echinococcus granulosus	BC026374 protein S09 family	0.0029	0.0259	0.0259
Schistosoma mansoni	gliotactin	0.0029	0.0259	0.0259
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0054	0.0925	1
Onchocerca volvulus		0.0029	0.0259	1
Plasmodium vivax	glutathione reductase, putative	0.0033	0.0356	0.3855
Loa Loa (eye worm)	carboxylesterase	0.0029	0.0259	0.0259
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0029	0.0259	0.1532
Echinococcus granulosus	thioredoxin glutathione reductase	0.0033	0.0356	0.0356
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0083	0.1691	1
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0054	0.0925	0.0925
Echinococcus multilocularis	small conductance calcium activated potassium	0.0398	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0029	0.0259	0.0259
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0259	0.0259
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0173	0.4054	0.4054
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0036	0.0429	0.254
Plasmodium falciparum	glutathione reductase	0.0033	0.0356	0.3855
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0054	0.0925	0.0925
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0054	0.0925	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0054	0.0925	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0029	0.0259	1
Onchocerca volvulus		0.0029	0.0259	1
Brugia malayi	Carboxylesterase family protein	0.0029	0.0259	0.0639
Entamoeba histolytica	calcium-gated potassium channel protein, putative	0.0019	0	0.5
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0075	0.147	0.8692
Loa Loa (eye worm)	glutathione reductase	0.0033	0.0356	0.0356
Schistosoma mansoni	BC026374 protein (S09 family)	0.0029	0.0259	0.0259
Echinococcus granulosus	para nitrobenzyl esterase	0.0029	0.0259	0.0259
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0259	0.0259
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0054	0.0925	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0075	0.147	0.8692
Echinococcus granulosus	acetylcholinesterase	0.0173	0.4054	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0259	0.0259
Mycobacterium ulcerans	carboxylesterase, LipT	0.0029	0.0259	0.2801
Loa Loa (eye worm)	acetylcholinesterase 1	0.0173	0.4054	0.4054
Brugia malayi	Carboxylesterase family protein	0.0029	0.0259	0.0639
Mycobacterium tuberculosis	Probable reductase	0.0075	0.147	0.8692
Echinococcus multilocularis	para nitrobenzyl esterase	0.0029	0.0259	0.0259
Plasmodium vivax	thioredoxin reductase, putative	0.0033	0.0356	0.3855
Giardia lamblia	Hypothetical protein	0.0019	0	0.5
Brugia malayi	hypothetical protein	0.0029	0.0259	0.0639
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0054	0.0925	1
Echinococcus granulosus	neuroligin	0.0029	0.0259	0.0259
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0259	0.0259
Echinococcus multilocularis	carboxylesterase 5A	0.0173	0.4054	0.4054
Leishmania major	trypanothione reductase	0.0033	0.0356	1
Loa Loa (eye worm)	hypothetical protein	0.0398	1	1
Loa Loa (eye worm)	carboxylesterase	0.0173	0.4054	0.4054
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0029	0.0259	0.1532
Schistosoma mansoni	peptidase Clp (S14 family)	0.0054	0.0925	0.0925
Loa Loa (eye worm)	hypothetical protein	0.0199	0.4758	0.4758
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0029	0.0259	0.0259
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0029	0.0259	0.0259
Echinococcus granulosus	peptidase Clp S14 family	0.0036	0.0429	0.0429
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0054	0.0925	1
Echinococcus multilocularis	geminin	0.0117	0.2585	0.2585
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0083	0.1691	1
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0036	0.0429	0.0429
Onchocerca volvulus		0.0029	0.0259	1
Loa Loa (eye worm)	hypothetical protein	0.0179	0.4217	0.4217
Echinococcus granulosus	geminin	0.0117	0.2585	0.2585
Loa Loa (eye worm)	carboxylesterase	0.0029	0.0259	0.0259
Brugia malayi	Carboxylesterase family protein	0.0173	0.4054	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0083	0.1691	1
Loa Loa (eye worm)	thioredoxin reductase	0.0033	0.0356	0.0356
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0925	0.0925
Trypanosoma cruzi	trypanothione reductase, putative	0.0033	0.0356	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0259	0.0259
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0033	0.0356	0.0356
Brugia malayi	Carboxylesterase family protein	0.0029	0.0259	0.0639
Toxoplasma gondii	thioredoxin reductase	0.0033	0.0356	0.3855
Schistosoma mansoni	hypothetical protein	0.0398	1	1
Echinococcus multilocularis	acetylcholinesterase	0.0173	0.4054	0.4054
Onchocerca volvulus		0.0029	0.0259	1
Brugia malayi	Thioredoxin reductase	0.0033	0.0356	0.0879
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0259	0.0259
Schistosoma mansoni	hypothetical protein	0.0117	0.2585	0.2585
Trichomonas vaginalis	spcc417.12 protein, putative	0.0029	0.0259	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0054	0.0925	0.5
Loa Loa (eye worm)	hypothetical protein	0.0173	0.4054	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0173	0.4054	0.4054
Trypanosoma brucei	trypanothione reductase	0.0033	0.0356	1
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0036	0.0429	0.254
Onchocerca volvulus		0.0029	0.0259	1
Plasmodium falciparum	thioredoxin reductase	0.0033	0.0356	0.3855
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0029	0.0259	0.0259
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0054	0.0925	0.3925
Mycobacterium tuberculosis	Probable dehydrogenase	0.0075	0.147	0.8692
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0075	0.147	0.8692
Echinococcus granulosus	carboxylesterase 5A	0.0173	0.4054	0.4054
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0054	0.0925	1
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0054	0.0925	0.5
Schistosoma mansoni	calcium-activated potassium channel	0.0378	0.9487	0.9487
Echinococcus multilocularis	acetylcholinesterase	0.0173	0.4054	0.4054
Schistosoma mansoni	acetylcholinesterase	0.0029	0.0259	0.0259
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0029	0.0259	0.0259
Mycobacterium tuberculosis	Probable oxidoreductase	0.0083	0.1691	1
Schistosoma mansoni	hypothetical protein	0.0117	0.2585	0.2585

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	NA 0 uM	Inhibitory activity of the compound against human immunodeficiency virus type 1 (inactive>0.1)	ChEMBL.	15603974

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 317144