TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 357.571 | Formula: C21H43NO3
H donors: 2 H acceptors: 2 LogP: 7.52 Rotable bonds: 18
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCCCCCCCCC(NC(=O)OC(C)(C)C)CO
InChi: 1S/C21H43NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19(18-23)22-20(24)25-21(2,3)4/h19,23H,5-18H2,1-4H3,(H,22,24)
InChiKey: QJPTYDGYJHVVEW-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
Schistosoma mansoni	smad1 5 8 and	0.0024	0.004	0.0048
Brugia malayi	TAR-binding protein	0.0984	0.8326	0.8326
Schistosoma mansoni	tar DNA-binding protein	0.0984	0.8326	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0099	0.0685	0.0822
Loa Loa (eye worm)	transcription factor SMAD2	0.0355	0.2893	0.2893
Echinococcus granulosus	mothers against decapentaplegic 5	0.0024	0.004	0.0048
Trichomonas vaginalis	conserved hypothetical protein	0.002	0	0.5
Echinococcus granulosus	Smad4	0.0024	0.004	0.0048
Toxoplasma gondii	isocitrate dehydrogenase	0.0099	0.0685	1
Trichomonas vaginalis	conserved hypothetical protein	0.002	0	0.5
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0099	0.0685	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0099	0.0685	0.0822
Brugia malayi	MH2 domain containing protein	0.0355	0.2893	0.2893
Schistosoma mansoni	smad	0.0024	0.004	0.0048
Brugia malayi	hypothetical protein	0.0782	0.6577	0.6577
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.002	0	0.5
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0023	0.0026	0.0031
Loa Loa (eye worm)	RNA binding protein	0.0984	0.8326	0.8326
Loa Loa (eye worm)	hypothetical protein	0.1178	1	1
Echinococcus granulosus	smad	0.0024	0.004	0.0048
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0099	0.0685	1
Schistosoma mansoni	Smad4	0.0024	0.004	0.0048
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.1178	1	1
Schistosoma mansoni	hypothetical protein	0.0373	0.3049	0.3662
Trichomonas vaginalis	conserved hypothetical protein	0.002	0	0.5
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0024	0.004	0.0048
Schistosoma mansoni	hypothetical protein	0.0373	0.3049	0.3662
Trypanosoma brucei	PAB1-binding protein , putative	0.005	0.0265	0.387
Brugia malayi	Calcitonin receptor-like protein seb-1	0.1178	1	1
Brugia malayi	Isocitrate dehydrogenase	0.0099	0.0685	0.0685
Brugia malayi	N-terminal motif family protein	0.018	0.1383	0.1383
Brugia malayi	MH2 domain containing protein	0.0024	0.004	0.004
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0984	0.8326	0.8326
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0099	0.0685	0.0822
Loa Loa (eye worm)	hypothetical protein	0.0782	0.6577	0.6577
Schistosoma mansoni	smad1 5 8 and	0.0024	0.004	0.0048
Echinococcus granulosus	GPCR family 2	0.0373	0.3049	0.3662
Trichomonas vaginalis	conserved hypothetical protein	0.002	0	0.5
Onchocerca volvulus		0.0782	0.6577	1
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.002	0	0.5
Mycobacterium leprae	PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+])	0.002	0	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.005	0.0265	0.387
Brugia malayi	isocitrate dehydrogenase	0.0099	0.0685	0.0685
Trichomonas vaginalis	conserved hypothetical protein	0.002	0	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0805	0.6782	0.6782
Brugia malayi	MH1 domain containing protein	0.0024	0.004	0.004
Brugia malayi	MH1 domain containing protein	0.0024	0.004	0.004
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0099	0.0685	1
Trichomonas vaginalis	replication factor C large subunit, putative	0.002	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0984	0.8326	1
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.018	0.1383	0.2103
Echinococcus multilocularis	tar DNA binding protein	0.0984	0.8326	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0373	0.3049	0.3662
Schistosoma mansoni	hypothetical protein	0.0373	0.3049	0.3662
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0373	0.3049	0.3662
Treponema pallidum	DNA ligase (lig)	0.002	0	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0373	0.3049	0.3049
Giardia lamblia	Replication factor C, subunit 1	0.002	0	0.5
Plasmodium vivax	ataxin-2 like protein, putative	0.005	0.0265	0.387
Echinococcus granulosus	tar DNA binding protein	0.0984	0.8326	1
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0023	0.0026	0.0031
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0373	0.3049	0.3662
Echinococcus multilocularis	isocitrate dehydrogenase	0.0099	0.0685	0.0822
Trypanosoma cruzi	PAB1-binding protein , putative	0.005	0.0265	0.387
Brugia malayi	hypothetical protein	0.005	0.0265	0.0265
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0099	0.0685	1
Schistosoma mansoni	tar DNA-binding protein	0.0984	0.8326	1
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0099	0.0685	0.0822
Toxoplasma gondii	LsmAD domain-containing protein	0.005	0.0265	0.387
Trypanosoma cruzi	PAB1-binding protein , putative	0.005	0.0265	0.387
Loa Loa (eye worm)	hypothetical protein	0.0805	0.6782	0.6782
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0099	0.0685	0.0822
Schistosoma mansoni	hypothetical protein	0.0805	0.6782	0.8146
Loa Loa (eye worm)	TAR-binding protein	0.0984	0.8326	0.8326
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0099	0.0685	1
Loa Loa (eye worm)	Smad1	0.0024	0.004	0.004
Brugia malayi	Smad1	0.0024	0.004	0.004
Loa Loa (eye worm)	MH1 domain-containing protein	0.0024	0.004	0.004
Schistosoma mansoni	tar DNA-binding protein	0.0984	0.8326	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0355	0.2893	0.2893
Loa Loa (eye worm)	MH2 domain-containing protein	0.0024	0.004	0.004
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.002	0	0.5
Brugia malayi	hypothetical protein	0.0032	0.0111	0.0111
Loa Loa (eye worm)	hypothetical protein	0.0373	0.3049	0.3049
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0024	0.004	0.0048
Mycobacterium ulcerans	NAD-dependent DNA ligase LigA	0.002	0	0.5
Schistosoma mansoni	hypothetical protein	0.0373	0.3049	0.3662
Echinococcus multilocularis	smad	0.0024	0.004	0.0048
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0099	0.0685	0.0685
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.002	0	0.5
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0099	0.0685	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0373	0.3049	0.3049
Brugia malayi	MH2 domain containing protein	0.0024	0.004	0.004
Brugia malayi	RNA binding protein	0.0984	0.8326	0.8326
Brugia malayi	Latrophilin receptor protein 2	0.0373	0.3049	0.3049
Schistosoma mansoni	hypothetical protein	0.0023	0.0026	0.0031
Loa Loa (eye worm)	hypothetical protein	0.018	0.1383	0.1383
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0099	0.0685	0.0822
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0024	0.004	0.0048
Brugia malayi	RNA recognition motif domain containing protein	0.0984	0.8326	0.8326
Schistosoma mansoni	smad1 5 8 and	0.0024	0.004	0.0048
Entamoeba histolytica	hypothetical protein	0.002	0	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.005	0.0265	0.387
Echinococcus multilocularis	Smad4	0.0024	0.004	0.0048
Echinococcus multilocularis	GPCR, family 2	0.0373	0.3049	0.3662
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.002	0	0.5
Entamoeba histolytica	Activator 1 140 kDa subunit, putative	0.002	0	0.5
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0024	0.004	0.0048
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0099	0.0685	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0373	0.3049	0.3662
Schistosoma mansoni	tar DNA-binding protein	0.0984	0.8326	1
Chlamydia trachomatis	DNA ligase	0.002	0	0.5
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0099	0.0685	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0099	0.0685	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0265	0.0265

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		In vitro for leishmanicidal activity against Leishmania donovani (PP75) at the concentration of 50 microg/mL.	ChEMBL.	11844694
Activity (functional)		In vitro for leishmanicidal activity against Leishmania brasiliensis (2903) at the concentration of 50 microg/mL.	ChEMBL.	11844694
Activity (functional)		Tested in vitro for leishmanicidal activity against Leishmania brasiliensis (2903) at the concentration of 100 microg/mL; ++ indicates 80-90% lysis of parasites	ChEMBL.	11844694
Activity (functional)		In vitro for leishmanicidal activity against Leishmania brasiliensis (2903) at the concentration of 10 microg/mL.	ChEMBL.	11844694
Activity (functional)		Tested in vitro for leishmanicidal activity against Leishmania donovani (PP75) at the concentration of 10 microg/mL	ChEMBL.	11844694
Activity (functional)		In vitro for leishmanicidal activity against Leishmania donovani (PP75) at the concentration of 100 microg/mL.	ChEMBL.	11844694
Activity (functional)		In vitro for leishmanicidal activity against Leishmania donovani (PP75) at the concentration of 25 microg/mL.	ChEMBL.	11844694
Activity (functional)		In vitro for leishmanicidal activity against Leishmania brasiliensis (2903) at the concentration of 25 microg/mL.	ChEMBL.	11844694
Activity (functional)	0	In vitro for leishmanicidal activity against Leishmania amazonensis (PH8) at the concentration of 100 microg/mL.	ChEMBL.	11844694
Activity (functional)	0	In vitro for leishmanicidal activity against Leishmania amazonensis (PH8) at the concentration of 50 microg/mL.	ChEMBL.	11844694
Activity (functional)	0	In vitro for leishmanicidal activity against Leishmania amazonensis (PH8) at 25 ug/mL; No lysis of parasites.	ChEMBL.	11844694
Activity (functional)	0	In vitro for leishmanicidal activity against Leishmania amazonensis (PH8) at the concentration of 10 microg/mL.	ChEMBL.	11844694
Activity (functional)	0	Tested in vitro for leishmanicidal activity against Leishmania brasiliensis (2903) at the concentration of 100 microg/mL; ++ indicates 80-90% lysis of parasites	ChEMBL.	11844694
Activity (functional)	0	In vitro for leishmanicidal activity against Leishmania brasiliensis (2903) at the concentration of 50 microg/mL.	ChEMBL.	11844694
Activity (functional)	0	In vitro for leishmanicidal activity against Leishmania brasiliensis (2903) at the concentration of 25 microg/mL.	ChEMBL.	11844694
Activity (functional)	0	In vitro for leishmanicidal activity against Leishmania brasiliensis (2903) at the concentration of 10 microg/mL.	ChEMBL.	11844694
Activity (functional)	0	In vitro for leishmanicidal activity against Leishmania donovani (PP75) at the concentration of 100 microg/mL.	ChEMBL.	11844694
Activity (functional)	0	In vitro for leishmanicidal activity against Leishmania donovani (PP75) at the concentration of 50 microg/mL.	ChEMBL.	11844694
Activity (functional)	0	In vitro for leishmanicidal activity against Leishmania donovani (PP75) at the concentration of 25 microg/mL.	ChEMBL.	11844694
Activity (functional)	0	Tested in vitro for leishmanicidal activity against Leishmania donovani (PP75) at the concentration of 10 microg/mL	ChEMBL.	11844694
IC50 (functional)	= 28 uM	Inhibitory concentration required for 50% apoptosis induction was evaluated using jurkat cells (T-lymphoma cells)	ChEMBL.	12182874
IC50 (functional)	= 28 uM	Inhibitory concentration required for 50% apoptosis induction was evaluated using jurkat cells (T-lymphoma cells)	ChEMBL.	12182874
MIC (functional)	= 84 uM	Antimycobacterial activity against Mycobacterium tuberculosis CIB99 after 5 to 7 days by microplate alamar blue assay	ChEMBL.	19703769

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

ChEMBL: CHEMBL312865

Bibliographic References

2 literature references were collected for this gene.

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

Detailed information for compound 146341