TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 630.669 | Formula: C31H43N4O8P
H donors: 5 H acceptors: 7 LogP: 0.33 Rotable bonds: 21
Rule of 5 violations (Lipinski): 2
SMILES: CCCCC(C(=O)O)NC(=O)C1CCCN1C(=O)CNCCP(=O)(C(Cc1ccccc1)NC(=O)OCc1ccccc1)O
InChi: 1S/C31H43N4O8P/c1-2-3-15-25(30(38)39)33-29(37)26-16-10-18-35(26)28(36)21-32-17-19-44(41,42)27(20-23-11-6-4-7-12-23)34-31(40)43-22-24-13-8-5-9-14-24/h4-9,11-14,25-27,32H,2-3,10,15-22H2,1H3,(H,33,37)(H,34,40)(H,38,39)(H,41,42)
InChiKey: SYZYBPFCQPDGMW-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
Loa Loa (eye worm)	hypothetical protein	0.0135	0.12	0.1161
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0135	0.12	0.1161
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0293	0.3038	0.3038
Schistosoma mansoni	nAChR subunit	0.0293	0.3038	0.3038
Loa Loa (eye worm)	hypothetical protein	0.0158	0.1464	0.1426
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0091	0.0685	0.5535
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0293	0.3038	0.3007
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.089	1	1
Schistosoma mansoni	nAChR subunit	0.0293	0.3038	0.3038
Trypanosoma brucei	monoglyceride lipase, putative	0.0068	0.0424	1
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0293	0.3038	0.3679
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0293	0.3038	0.3679
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0293	0.3038	0.3038
Loa Loa (eye worm)	hypothetical protein	0.089	1	1
Onchocerca volvulus	Putative nachr subunit	0.0733	0.8172	0.7922
Loa Loa (eye worm)	ACC-1 protein	0.0293	0.3038	0.3007
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0135	0.12	0.1416
Schistosoma mansoni	hypothetical protein	0.0161	0.1497	0.1497
Schistosoma mansoni	nAChR subunit	0.0293	0.3038	0.3038
Schistosoma mansoni	nAChR subunit	0.0293	0.3038	0.3038
Echinococcus granulosus	gamma aminobutyric acid receptor subunit	0.0135	0.12	0.1416
Echinococcus granulosus	nAChR subunit	0.0158	0.1464	0.1742
Loa Loa (eye worm)	acetylcholine receptor protein	0.0135	0.12	0.1161
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0277	0.2853	1
Loa Loa (eye worm)	hypothetical protein	0.0293	0.3038	0.3007
Loa Loa (eye worm)	hypothetical protein	0.0293	0.3038	0.3007
Loa Loa (eye worm)	hypothetical protein	0.0293	0.3038	0.3007
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0135	0.12	0.1416
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0293	0.3038	0.3679
Schistosoma mansoni	nAChR subunit	0.0293	0.3038	0.3038
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0733	0.8172	0.8164
Brugia malayi	hypothetical protein	0.0135	0.12	0.1161
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0158	0.1464	0.1426
Trypanosoma cruzi	monoglyceride lipase, putative	0.0068	0.0424	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0277	0.2853	1
Brugia malayi	excitatory GABA receptor EXP-1A	0.0293	0.3038	0.3007
Loa Loa (eye worm)	hypothetical protein	0.0293	0.3038	0.3007
Loa Loa (eye worm)	hypothetical protein	0.0135	0.12	0.1161
Brugia malayi	Neuronal acetylcholine receptor protein, alpha-2 chain precursor	0.0135	0.12	0.1161
Loa Loa (eye worm)	hypothetical protein	0.0135	0.12	0.1161
Loa Loa (eye worm)	hypothetical protein	0.0293	0.3038	0.3007
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0293	0.3038	0.3679
Loa Loa (eye worm)	hypothetical protein	0.0733	0.8172	0.8164
Echinococcus multilocularis	glycine receptor subunit beta	0.0293	0.3038	0.3679
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0158	0.1464	0.1426
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0293	0.3038	0.3007
Onchocerca volvulus		0.0293	0.3038	0.2088
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0293	0.3038	0.3007
Plasmodium falciparum	lysophospholipase, putative	0.0068	0.0424	1
Loa Loa (eye worm)	hypothetical protein	0.0158	0.1464	0.1426
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0293	0.3038	0.3007
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0293	0.3038	0.3679
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0277	0.2853	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0293	0.3038	0.3007
Onchocerca volvulus		0.089	1	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0293	0.3038	0.3007
Loa Loa (eye worm)	hypothetical protein	0.0158	0.1464	0.1426
Loa Loa (eye worm)	hypothetical protein	0.0293	0.3038	0.3007
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0293	0.3038	0.3679
Onchocerca volvulus		0.089	1	1
Brugia malayi	Cation transporter family protein	0.0293	0.3038	0.3007
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0293	0.3038	0.3007
Brugia malayi	Cation transporter family protein	0.0293	0.3038	0.3007
Plasmodium falciparum	esterase, putative	0.0068	0.0424	1
Loa Loa (eye worm)	GABA receptor subunit	0.0158	0.1464	0.1426
Schistosoma mansoni	nAChR subunit	0.0293	0.3038	0.3038
Echinococcus multilocularis	nAChR subunit	0.0293	0.3038	0.3679
Loa Loa (eye worm)	hypothetical protein	0.0158	0.1464	0.1426
Brugia malayi	hypothetical protein	0.0135	0.12	0.1161
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0733	0.8172	1
Brugia malayi	Acetylcholine receptor protein, alpha-like chain 1 precursor	0.0135	0.12	0.1161
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0293	0.3038	0.3007
Schistosoma mansoni	acetylcholine receptor subunit beta	0.0135	0.12	0.12
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0091	0.0685	0.5535
Echinococcus granulosus	geminin	0.0161	0.1497	0.1782
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0733	0.8172	1
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0082	0.0579	0.1993
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0082	0.0579	0.4618
Loa Loa (eye worm)	hypothetical protein	0.0135	0.12	0.1161
Onchocerca volvulus		0.0158	0.1464	0.03
Plasmodium falciparum	lysophospholipase, putative	0.0068	0.0424	1
Loa Loa (eye worm)	hypothetical protein	0.0293	0.3038	0.3007
Onchocerca volvulus		0.0293	0.3038	0.2088
Loa Loa (eye worm)	hypothetical protein	0.0135	0.12	0.1161
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0733	0.8172	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0277	0.2853	1
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0293	0.3038	0.3679
Loa Loa (eye worm)	hypothetical protein	0.0158	0.1464	0.1426
Schistosoma mansoni	neurotransmitter gated ion channel	0.0158	0.1464	0.1464
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0158	0.1464	0.1426
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0277	0.2853	1
Onchocerca volvulus		0.0158	0.1464	0.03
Loa Loa (eye worm)	hypothetical protein	0.0293	0.3038	0.3007
Loa Loa (eye worm)	hypothetical protein	0.0135	0.12	0.1161
Loa Loa (eye worm)	neuronal acetylcholine receptor protein	0.0135	0.12	0.1161
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0293	0.3038	0.3007
Plasmodium vivax	PST-A protein	0.0068	0.0424	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0277	0.2853	0.5
Brugia malayi	hypothetical protein	0.0135	0.12	0.1161
Toxoplasma gondii	thioredoxin reductase	0.0036	0.0044	0.5
Loa Loa (eye worm)	hypothetical protein	0.0135	0.12	0.1161
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0293	0.3038	0.3007
Loa Loa (eye worm)	hypothetical protein	0.0135	0.12	0.1161
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0135	0.12	0.1161
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0733	0.8172	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0091	0.0685	0.3358
Loa Loa (eye worm)	hypothetical protein	0.0158	0.1464	0.1426
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0293	0.3038	0.3007
Loa Loa (eye worm)	hypothetical protein	0.0293	0.3038	0.3007
Loa Loa (eye worm)	hypothetical protein	0.0293	0.3038	0.3007
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0135	0.1202	1
Loa Loa (eye worm)	ACC-1 protein	0.0293	0.3038	0.3007
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0293	0.3038	0.3679
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0293	0.3038	0.3007
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0082	0.0579	0.4618
Loa Loa (eye worm)	hypothetical protein	0.0293	0.3038	0.3007
Loa Loa (eye worm)	hypothetical protein	0.0135	0.12	0.1161
Brugia malayi	glutamate-gated chloride channel alpha3A subunit, putative	0.0135	0.12	0.1161
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0293	0.3038	0.3679
Loa Loa (eye worm)	hypothetical protein	0.0135	0.12	0.1161
Schistosoma mansoni	nAChR subunit	0.0293	0.3038	0.3038
Schistosoma mansoni	neurotransmitter gated ion channel	0.0135	0.12	0.12
Loa Loa (eye worm)	hypothetical protein	0.0293	0.3038	0.3007
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0733	0.8172	1
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0733	0.8172	0.8164
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0293	0.3038	0.3007
Onchocerca volvulus		0.0293	0.3038	0.2088
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit type	0.0135	0.12	0.1416
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0293	0.3038	0.3038
Echinococcus multilocularis	glycine receptor subunit beta	0.0293	0.3038	0.3679
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0293	0.3038	0.3679
Schistosoma mansoni	nAChR subunit	0.0135	0.12	0.12
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0293	0.3038	0.3679
Loa Loa (eye worm)	hypothetical protein	0.0135	0.12	0.1161
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0277	0.2853	1
Schistosoma mansoni	neurotransmitter gated ion channel	0.0135	0.12	0.12
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0293	0.3038	0.3007
Mycobacterium tuberculosis	Probable dehydrogenase	0.0082	0.0579	0.4618
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0293	0.3038	0.3679
Echinococcus multilocularis	gamma aminobutyric acid receptor subunit	0.0135	0.12	0.1416
Mycobacterium tuberculosis	Probable reductase	0.0082	0.0579	0.4618
Trypanosoma brucei	monoglyceride lipase, putative	0.0068	0.0424	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0082	0.0579	0.4618
Loa Loa (eye worm)	hypothetical protein	0.0293	0.3038	0.3007
Echinococcus multilocularis	nAChR subunit	0.0158	0.1464	0.1742
Brugia malayi	hypothetical protein	0.0135	0.12	0.1161
Loa Loa (eye worm)	hypothetical protein	0.0135	0.12	0.1161
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0293	0.3038	0.3038
Schistosoma mansoni	nAChR subunit	0.0135	0.12	0.12
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0293	0.3038	0.3679
Treponema pallidum	fructose-bisphosphate aldolase	0.0277	0.2853	0.5
Echinococcus granulosus	nAChR subunit	0.0293	0.3038	0.3679
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0733	0.8172	1
Loa Loa (eye worm)	hypothetical protein	0.0158	0.1464	0.1426
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0082	0.0579	0.4618
Plasmodium falciparum	lysophospholipase, putative	0.0068	0.0424	1
Schistosoma mansoni	nicotinic acetylcholine receptor alpha	0.0158	0.1464	0.1464
Loa Loa (eye worm)	hypothetical protein	0.0135	0.12	0.1161
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0293	0.3038	0.3007
Loa Loa (eye worm)	hypothetical protein	0.0158	0.1464	0.1426
Loa Loa (eye worm)	hypothetical protein	0.0135	0.12	0.1161
Loa Loa (eye worm)	hypothetical protein	0.089	1	1
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0293	0.3038	0.3679
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.089	1	1
Onchocerca volvulus		0.089	1	1
Loa Loa (eye worm)	hypothetical protein	0.0293	0.3038	0.3007
Loa Loa (eye worm)	hypothetical protein	0.0293	0.3038	0.3007
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0158	0.1464	0.1464
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0277	0.2853	1
Echinococcus multilocularis	geminin	0.0161	0.1497	0.1782
Echinococcus granulosus	glycine receptor subunit beta	0.0293	0.3038	0.3679
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0135	0.1202	1
Brugia malayi	glutamate-gated chloride channel alpha3A subunit, putative	0.0158	0.1464	0.1426
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0135	0.1202	1
Schistosoma mansoni	acetylcholine receptor-related	0.0135	0.12	0.12
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0293	0.3038	0.3007
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0277	0.2853	1
Wolbachia endosymbiont of Brugia malayi	extracellular metallopeptidase	0.0365	0.3881	0.5
Loa Loa (eye worm)	hypothetical protein	0.0293	0.3038	0.3007
Entamoeba histolytica	hypothetical protein	0.0158	0.1464	0.4282
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0135	0.12	0.1161
Mycobacterium tuberculosis	Possible lysophospholipase	0.0068	0.0424	0.3278
Loa Loa (eye worm)	hypothetical protein	0.0135	0.12	0.1161
Loa Loa (eye worm)	LGC-31 protein	0.0293	0.3038	0.3007
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0277	0.2853	1
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0293	0.3038	0.3007
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0277	0.2853	1
Leishmania major	monoglyceride lipase, putative	0.0068	0.0424	1
Schistosoma mansoni	hypothetical protein	0.0161	0.1497	0.1497
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0293	0.3038	0.3007
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0293	0.3038	0.3007
Loa Loa (eye worm)	hypothetical protein	0.0755	0.8426	0.8419
Echinococcus granulosus	glycine receptor subunit beta	0.0293	0.3038	0.3679
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0135	0.12	0.1161
Mycobacterium tuberculosis	Probable oxidoreductase	0.0091	0.0685	0.5535
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0293	0.3038	0.3679
Brugia malayi	hypothetical protein	0.0135	0.12	0.1161
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0293	0.3038	0.3007

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.008 uM	Inhibition of bacterial collagenase from corynebacterium rathaii	ChEMBL.	8064799
Ki (binding)	= 0.14 uM	Inhibition of bacterial collagenase from corynebacterium rathaii	ChEMBL.	8064799
koff (ADMET)	= 1.6 s-1	Compound was evaluated for the dissociation rate constant	ChEMBL.	8064799
kon (ADMET)	= 20 M-1 s-1	Compound was evaluated for the association rate constant	ChEMBL.	8064799

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: 249169

Bibliographic References

1 literature reference was 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 152135