TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1150.13 | Formula: C50H72N9O20P
H donors: 12 H acceptors: 19 LogP: -2.95 Rotable bonds: 46
Rule of 5 violations (Lipinski): 4
SMILES: OC(=O)CC[C@@H](C(=O)O)CP(=O)(OCCc1ccc(cc1)NC(=O)CNC(=O)c1ccc(cc1)C(=O)CCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCCN(C(=O)C)O)CCCN(C(=O)C)O)CCCN(C(=O)C)O)O
InChi: 1S/C50H72N9O20P/c1-31(60)53-41(10-7-26-58(75)33(3)62)48(70)56-42(11-8-27-59(76)34(4)63)49(71)55-40(9-6-25-57(74)32(2)61)47(69)51-24-5-12-43(64)36-15-17-37(18-16-36)46(68)52-29-44(65)54-39-20-13-35(14-21-39)23-28-79-80(77,78)30-38(50(72)73)19-22-45(66)67/h13-18,20-21,38,40-42,74-76H,5-12,19,22-30H2,1-4H3,(H,51,69)(H,52,68)(H,53,60)(H,54,65)(H,55,71)(H,56,70)(H,66,67)(H,72,73)(H,77,78)/t38-,40+,41+,42+/m1/s1
InChiKey: XQQSNPZFGPRHRF-IRDAIUSFSA-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
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
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	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
Candida albicans	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 japonicum	ko:K01301 glutamate carboxypeptidase II [EC3.4.17.21], putative	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
Brugia malayi	glutathione reductase	0.0052	0.0553	0.061
Loa Loa (eye worm)	hypothetical protein	0.0167	0.5592	0.6116
Trypanosoma cruzi	trypanothione reductase, putative	0.0052	0.0553	0.2352
Loa Loa (eye worm)	glutathione reductase	0.0052	0.0553	0.0482
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0121	0.0197
Leishmania major	hypothetical protein, conserved	0.0084	0.1956	1
Schistosoma mansoni	hypothetical protein	0.0068	0.1247	0.2032
Mycobacterium ulcerans	hypothetical protein	0.0042	0.0121	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0214	0.764	0.8428
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0068	0.1247	0.1376
Trypanosoma cruzi	PAB1-binding protein , putative	0.0084	0.1956	1
Loa Loa (eye worm)	hypothetical protein	0.0246	0.9066	1
Schistosoma mansoni	hypothetical protein	0.0068	0.1247	0.2032
Mycobacterium ulcerans	beta-lactamase	0.0042	0.0121	0.5
Brugia malayi	Cytochrome P450 family protein	0.0052	0.0549	0.0605
Trypanosoma cruzi	PAB1-binding protein , putative	0.0084	0.1956	1
Brugia malayi	MH2 domain containing protein	0.0139	0.4367	0.4817
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.005	0.0486	0.0536
Plasmodium falciparum	ataxin-2 like protein, putative	0.0084	0.1956	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0118	0.3454	0.3374
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0131	0.4031	0.3957
Echinococcus granulosus	thioredoxin glutathione reductase	0.0052	0.0553	0.061
Loa Loa (eye worm)	hypothetical protein	0.0068	0.1247	0.1259
Echinococcus multilocularis	geminin	0.0179	0.6139	0.6772
Plasmodium vivax	thioredoxin reductase, putative	0.0052	0.0553	0.2352
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0131	0.4031	0.3957
Loa Loa (eye worm)	transcription factor SMAD2	0.0139	0.4367	0.4746
Echinococcus granulosus	GPCR family 2	0.0068	0.1247	0.1376
Brugia malayi	Thioredoxin reductase	0.0052	0.0553	0.061
Trypanosoma brucei	PAB1-binding protein , putative	0.0084	0.1956	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0042	0.0121	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0068	0.1247	0.1376
Schistosoma mansoni	hypothetical protein	0.005	0.0486	0.0792
Mycobacterium tuberculosis	Probable reductase	0.0118	0.3454	0.3374
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.0121	0.0134
Brugia malayi	beta-lactamase	0.0042	0.0121	0.0134
Schistosoma mansoni	hypothetical protein	0.0179	0.6139	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0121	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0121	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0052	0.0549	0.0478
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.0107	0.296	0.4822
Onchocerca volvulus		0.005	0.0486	1
Plasmodium vivax	glutathione reductase, putative	0.0052	0.0553	0.2352
Mycobacterium tuberculosis	Probable dehydrogenase	0.0118	0.3454	0.3374
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0118	0.3454	0.8525
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.0163	0.5418	0.5976
Brugia malayi	beta-lactamase family protein	0.0042	0.0121	0.0134
Entamoeba histolytica	hypothetical protein	0.0039	0	0.5
Echinococcus granulosus	geminin	0.0179	0.6139	0.6772
Loa Loa (eye worm)	hypothetical protein	0.0152	0.4943	0.539
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0068	0.1247	0.1376
Brugia malayi	latrophilin 2 splice variant baaae	0.0146	0.4681	0.5164
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0118	0.3454	0.3374
Echinococcus granulosus	survival motor neuron protein 1	0.0246	0.9066	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0214	0.764	0.8406
Schistosoma mansoni	hypothetical protein	0.0068	0.1247	0.2032
Echinococcus multilocularis	survival motor neuron protein 1	0.0246	0.9066	1
Loa Loa (eye worm)	thioredoxin reductase	0.0052	0.0553	0.0482
Trypanosoma brucei	trypanothione reductase	0.0052	0.0553	0.2352
Toxoplasma gondii	thioredoxin reductase	0.0052	0.0553	0.2352
Brugia malayi	hypothetical protein	0.0054	0.0656	0.0724
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0042	0.0121	0.5
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0118	0.3454	0.3374
Plasmodium falciparum	ataxin-2 like protein, putative	0.0084	0.1956	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0121	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.0131	0.4031	0.3957
Brugia malayi	hypothetical protein	0.0246	0.9066	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0084	0.1956	1
Schistosoma mansoni	survival motor neuron protein	0.005	0.0486	0.0792
Plasmodium vivax	ataxin-2 like protein, putative	0.0084	0.1956	1
Trichomonas vaginalis	esterase, putative	0.0042	0.0121	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0214	0.764	0.8428
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0068	0.1247	0.1376
Mycobacterium ulcerans	lipase LipD	0.0042	0.0121	0.5
Loa Loa (eye worm)	hypothetical protein	0.0084	0.1956	0.2051
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0052	0.0553	0.061
Entamoeba histolytica	hypothetical protein	0.0039	0	0.5
Schistosoma mansoni	hypothetical protein	0.0179	0.6139	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0118	0.3454	0.3374
Schistosoma mansoni	hypothetical protein	0.0146	0.4681	0.7625
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.0121	0.0134
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0121	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0139	0.4367	0.4746
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0052	0.0553	0.0437
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0121	0.5
Brugia malayi	hypothetical protein	0.0084	0.1956	0.2158
Brugia malayi	beta-lactamase family protein	0.0042	0.0121	0.0134
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0068	0.1247	0.1259
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.0121	0.0134
Loa Loa (eye worm)	hypothetical protein	0.0111	0.3134	0.3368
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0068	0.1247	0.1376
Echinococcus multilocularis	GPCR, family 2	0.0068	0.1247	0.1376
Leishmania major	trypanothione reductase	0.0052	0.0553	0.2352
Entamoeba histolytica	hypothetical protein	0.0039	0	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0068	0.1247	0.1376
Loa Loa (eye worm)	hypothetical protein	0.0146	0.4681	0.5098
Loa Loa (eye worm)	hypothetical protein	0.0214	0.764	0.8406
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0131	0.4031	1
Entamoeba histolytica	hypothetical protein	0.0039	0	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0121	0.0197
Schistosoma mansoni	hypothetical protein	0.0068	0.1247	0.2032

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4 nM	Inhibition of human recombinant NAALADase	ChEMBL.	18060794
IC50 (binding)	= 4 nM	Inhibition of human recombinant NAALADase	ChEMBL.	18060794

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.

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

Detailed information for compound 522273