TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 558.883 | Formula: C28H26Cl3N3O3
H donors: 2 H acceptors: 3 LogP: 5.9 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: Clc1ccc(cc1)CCNC(=O)[C@@H](N1C(=O)CCC1C(=O)Nc1ccc(c(c1)Cl)Cl)Cc1ccccc1
InChi: 1S/C28H26Cl3N3O3/c29-20-8-6-18(7-9-20)14-15-32-27(36)25(16-19-4-2-1-3-5-19)34-24(12-13-26(34)35)28(37)33-21-10-11-22(30)23(31)17-21/h1-11,17,24-25H,12-16H2,(H,32,36)(H,33,37)/t24?,25-/m0/s1
InChiKey: LGUIAEVPXNJOQI-BBMPLOMVSA-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
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0057	1	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.2417	1
Echinococcus granulosus	Jumonji AT rich interactive domain 1B	0.0015	0.0683	0.0583
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.1122	0.1091
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.2417	0.431
Plasmodium falciparum	FAD-linked sulfhydryl oxidase ERV1, putative	0.0033	0.4706	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.2417	1
Toxoplasma gondii	Erv1 / Alr family protein	0.0033	0.4706	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.2417	0.5
Loa Loa (eye worm)	jmjC domain-containing protein	0.0015	0.0683	0.0683
Echinococcus granulosus	lysine specific demethylase 6a	0.0015	0.0683	0.0583
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 4	0.0033	0.4706	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.2417	0.5
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0057	1	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0057	1	1
Onchocerca volvulus		0.0026	0.3121	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.1122	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.3014	0.3014
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.2417	0.2088
Echinococcus granulosus	intermediate filament protein	0.0026	0.3121	0.3047
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.1122	0.1091
Echinococcus multilocularis	phd:f box containing protein	0.0015	0.0683	0.0583
Trypanosoma brucei	ERV/ALR sulfhydryl oxidase domain-containing protein	0.0033	0.4706	1
Leishmania major	hypothetical protein, conserved	0.0033	0.4706	1
Echinococcus multilocularis	lamin	0.0026	0.3121	0.3047
Echinococcus multilocularis	jumonji domain containing 1A	0.0015	0.0683	0.0583
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1122	0.1122
Echinococcus granulosus	FAD linked sulfhydryl oxidase ALR	0.0033	0.4706	0.4649
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.2417	1
Brugia malayi	jmjC domain containing protein	0.0015	0.0683	0.0279
Echinococcus multilocularis	lysine specific demethylase 6a	0.0015	0.0683	0.0583
Brugia malayi	Augmenter of liver regeneration	0.0033	0.4706	0.4476
Brugia malayi	jmjC domain containing protein	0.0057	1	1
Echinococcus granulosus	lamin dm0	0.0026	0.3121	0.3047
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.2417	0.5
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 4	0.0033	0.4706	1
Echinococcus multilocularis	lysine specific demethylase 5A	0.0057	1	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.3121	0.3121
Trypanosoma cruzi	ERV/ALR sulfhydryl oxidase domain-containing protein	0.0033	0.4706	1
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.2417	0.2088
Loa Loa (eye worm)	hypothetical protein	0.0026	0.3121	0.3121
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0107	0.0107
Schistosoma mansoni	lamin	0.0026	0.3121	0.2616
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.2417	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1122	0.1122
Loa Loa (eye worm)	hypothetical protein	0.0023	0.2417	0.2417
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.2417	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.2417	1
Loa Loa (eye worm)	hepatopoietin HPO2	0.0033	0.4706	0.4706
Echinococcus granulosus	phd:f box containing protein	0.0015	0.0683	0.0583
Brugia malayi	jmjC domain containing protein	0.0015	0.0683	0.0279
Echinococcus granulosus	JmjC domain containing protein 4	0.0015	0.0683	0.0583
Toxoplasma gondii	Erv1 / Alr family protein	0.0033	0.4706	1
Schistosoma mansoni	jumonji domain containing protein	0.0057	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.2417	0.2088
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.2417	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.2417	0.431
Echinococcus multilocularis	lamin dm0	0.0026	0.3121	0.3047
Brugia malayi	jmjC domain containing protein	0.0015	0.0683	0.0279
Loa Loa (eye worm)	jmjC domain-containing protein	0.0015	0.0683	0.0683
Echinococcus multilocularis	FAD linked sulfhydryl oxidase ALR	0.0033	0.4706	0.4649
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.2417	0.5
Schistosoma mansoni	lamin	0.0026	0.3121	0.2616
Loa Loa (eye worm)	jmjC domain-containing protein	0.0015	0.0683	0.0683
Echinococcus granulosus	lamin	0.0026	0.3121	0.3047
Brugia malayi	intermediate filament protein	0.0026	0.3121	0.2822
Echinococcus multilocularis	musashi	0.0026	0.3121	0.3047
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1122	0.1122
Echinococcus multilocularis	Jumonji, AT rich interactive domain 1B	0.0015	0.0683	0.0583
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.2417	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.1122	0.139
Schistosoma mansoni	intermediate filament proteins	0.0026	0.3121	0.2616
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1122	0.1122
Loa Loa (eye worm)	hypothetical protein	0.0023	0.2417	0.2417
Brugia malayi	jmjC domain containing protein	0.0015	0.0683	0.0279
Echinococcus granulosus	jumonji domain containing 1A	0.0015	0.0683	0.0583
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.2417	1
Plasmodium vivax	FAD-linked sulfhydryl oxidase ERV1, putative	0.0033	0.4706	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0057	1	1
Mycobacterium ulcerans	hypothetical protein	0.0023	0.2417	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1122	0.1122
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0683	0.0683
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.3121	0.3121
Onchocerca volvulus		0.0026	0.3121	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.3121	0.2822
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0057	1	1
Echinococcus granulosus	lysine specific demethylase 5A	0.0057	1	1
Echinococcus multilocularis	JmjC domain containing protein 4	0.0015	0.0683	0.0583
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0683	0.0683
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0416	0.0416
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.2417	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.2417	0.2417
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.2417	0.431
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0683	0.0683

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 0 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 0 %	GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 0.41 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 0.51 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 1.43 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 3 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 95 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition frequency index (IFI) (functional)	= 1.47	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= -9 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 0 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 3 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 95 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 5.96	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 1.10213 uM	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth.	ChEMBL.	20485427

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: CHEMBL588582
Search by GSK

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 598456