TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 505.304 | Formula: C18H24IN3O6
H donors: 5 H acceptors: 6 LogP: 1.55 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: O=C(N[C@H](C(=O)O)CCCCNC(=O)c1ccc(cc1)I)NCCCC(=O)O
InChi: 1S/C18H24IN3O6/c19-13-8-6-12(7-9-13)16(25)20-10-2-1-4-14(17(26)27)22-18(28)21-11-3-5-15(23)24/h6-9,14H,1-5,10-11H2,(H,20,25)(H,23,24)(H,26,27)(H2,21,22,28)/t14-/m0/s1
InChiKey: MCRUGHVJVJAFST-AWEZNQCLSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	folate hydrolase (prostate-specific membrane antigen) 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128101	All targets in OG5_128101
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128101	All targets in OG5_128101
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128101	All targets in OG5_128101
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	Get druggable targets OG5_128101	All targets in OG5_128101
Candida albicans	hypothetical protein	Get druggable targets OG5_128101	All targets in OG5_128101
Schistosoma japonicum	ko:K01301 glutamate carboxypeptidase II [EC3.4.17.21], putative	Get druggable targets OG5_128101	All targets in OG5_128101
Candida albicans	similar to transferrin receptor	Get druggable targets OG5_128101	All targets in OG5_128101
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	Get druggable targets OG5_128101	All targets in OG5_128101

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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0899	0.3713
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0861	0.0615
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0036	0.1535	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.1079	0.4499
Loa Loa (eye worm)	hypothetical protein	0.0152	0.9042	0.9016
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.1696	0.7204
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.1696	0.7204
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0.0445	0.5
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0048	0.2334	1
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0861	0.0885
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0048	0.2334	0.2395
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0048	0.2334	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0445	0.0188
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0897	0.3702
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.1535	0.6498
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0016	0.0261	0.0916
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.1535	0.6498
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0378	0.2966
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0048	0.2334	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0048	0.2334	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.1696	0.7204
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0897	0.3702
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0861	0.0885
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0861	0.0615
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0861	1
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0861	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0048	0.2334	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0861	0.0615
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0048	0.2334	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.1696	0.7204
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.106	0.4418
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0048	0.2334	0.3061
Loa Loa (eye worm)	phosphatidylinositol 3	0.0048	0.2334	0.2128
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0048	0.2334	1
Brugia malayi	MH2 domain containing protein	0.0121	0.703	1
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0023	0.069	0.207
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.0445	0.3944
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0964	0.3393
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0861	0.2892
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0016	0.0261	0.112
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0016	0.0261	0.0916
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.1535	0.6498
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0445	0.0188
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0016	0.0261	0.0427
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.1079	0.4499
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.0964	0.3393
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.0107	0.6114	1
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.002	0.0511	0.1204
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0038	0.1698	0.6934
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0048	0.2334	1
Leishmania major	hypothetical protein, conserved	0.0027	0.0964	0.3393
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.0163	0.9743	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0016	0.0261	0.0268
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0861	0.0885
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0445	0.0188
Brugia malayi	hypothetical protein	0.0017	0.0345	0.0123
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.124	0.5205
Loa Loa (eye worm)	MH2 domain-containing protein	0.0121	0.703	0.6951
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0378	0.2966
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0038	0.1698	0.6934
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0964	1
Loa Loa (eye worm)	hypothetical protein	0.0111	0.6371	0.6274
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0861	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0861	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0048	0.2334	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0016	0.0261	0.0916
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0861	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0897	0.3702
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0861	0.2892
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0019	0.0445	0.3944
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0964	0.3393
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.1535	0.6498
Giardia lamblia	GTOR	0.0048	0.2334	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0899	0.3713
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0899	0.3713
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0861	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0899	0.3713
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0964	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0964	1
Onchocerca volvulus		0.0025	0.0861	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0378	0.2966
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0048	0.2334	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0038	0.1698	0.6934
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0861	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0445	0.0188
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0378	0.2966
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0016	0.0261	0.0916
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0964	0.0722
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.1535	0.6498
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.0861	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.1535	0.6498
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.1079	0.4499
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0445	0.0188
Brugia malayi	hypothetical protein	0.0027	0.0964	0.1039
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.1535	0.6498
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0861	1
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0048	0.2334	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0048	0.2334	0.3816
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0048	0.2334	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0861	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0121	0.703	0.6951
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.0861	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.106	0.4418
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0861	0.2892
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0016	0.0261	0.0916
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.1696	0.7204
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0041	0.1878	0.8002
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0861	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.1307	0.5501

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 3430 nM	Inhibition of human cloned glutamate carboxypeptidase 2	ChEMBL.	19897367

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: CHEMBL608106

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 1105940