TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 515.494 | Formula: C22H34N3O9P
H donors: 5 H acceptors: 8 LogP: 1.72 Rotable bonds: 17
Rule of 5 violations (Lipinski): 2
SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)CN(P(=O)(O)O)C(=O)OCc1ccccc1)C
InChi: 1S/C22H34N3O9P/c1-14(2)10-17(20(27)24-18(21(28)29)11-15(3)4)23-19(26)12-25(35(31,32)33)22(30)34-13-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)(H2,31,32,33)/t17-,18-/m0/s1
InChiKey: ICCIQFSDIMJWFG-ROUUACIJSA-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
Bacillus thermoproteolyticus	Thermolysin	Starlite/ChEMBL	References

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
Plasmodium falciparum	glutathione reductase	0.0064	0.0349	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0126	0.0457
Echinococcus granulosus	PHD finger protein rhinoceros	0.0059	0.0285	0.1035
Trypanosoma cruzi	trypanothione reductase, putative	0.0064	0.0349	0.0793
Brugia malayi	PHD-finger family protein	0.0059	0.0285	0.1035
Brugia malayi	jmjC domain containing protein	0.0253	0.2748	1
Brugia malayi	MH2 domain containing protein	0.0121	0.1076	0.3915
Echinococcus granulosus	lysine specific demethylase 5A	0.0131	0.1201	0.4371
Echinococcus granulosus	geminin	0.0172	0.1722	0.6266
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0052	0.0203	0.0358
Loa Loa (eye worm)	thioredoxin reductase	0.0064	0.0349	0.1473
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0306	0.3433	1
Trypanosoma brucei	trypanothione reductase	0.0064	0.0349	0.0793
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0253	0.2748	0.2748
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0306	0.3433	1
Brugia malayi	Thioredoxin reductase	0.0064	0.0349	0.127
Brugia malayi	jmjC domain containing protein	0.0131	0.1201	0.4371
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0145	0.138	0.3343
Loa Loa (eye worm)	hypothetical protein	0.0166	0.1642	1
Echinococcus granulosus	peregrin	0.0059	0.0285	0.1035
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0059	0.0285	0.075
Loa Loa (eye worm)	glutathione reductase	0.0064	0.0349	0.1473
Schistosoma mansoni	hypothetical protein	0.0172	0.1722	0.7537
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0145	0.138	0.3871
Loa Loa (eye worm)	jmjC domain-containing protein	0.0131	0.1201	0.7095
Plasmodium vivax	glutathione reductase, putative	0.0064	0.0349	1
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0153	0.1478	0.8924
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0306	0.3433	1
Loa Loa (eye worm)	hypothetical protein	0.0117	0.1022	0.5914
Toxoplasma gondii	thioredoxin reductase	0.0064	0.0349	1
Loa Loa (eye worm)	PHD-finger family protein	0.0059	0.0285	0.1048
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0131	0.1201	0.5078
Plasmodium vivax	thioredoxin reductase, putative	0.0064	0.0349	1
Schistosoma mansoni	aryl hydrocarbon receptor	0.0049	0.0163	0.0177
Brugia malayi	Bromodomain containing protein	0.0059	0.0285	0.1035
Plasmodium falciparum	thioredoxin reductase	0.0064	0.0349	1
Schistosoma mansoni	hypothetical protein	0.0172	0.1722	0.7537
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0126	0.0126
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0285	0.1048
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0059	0.0285	0.0285
Giardia lamblia	PHD finger protein 15	0.0059	0.0285	0.5
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0064	0.0349	0.0349
Echinococcus multilocularis	geminin	0.0172	0.1722	0.1722
Loa Loa (eye worm)	transcription factor SMAD2	0.0121	0.1076	0.6269
Echinococcus multilocularis	peregrin	0.0059	0.0285	0.0285
Brugia malayi	hypothetical protein	0.0166	0.1642	0.5973
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0131	0.1201	0.5078
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0161	0.1588	0.1779
Leishmania major	mitochondrial DNA polymerase beta	0.0306	0.3433	1
Echinococcus granulosus	jumonji domain containing protein	0.0082	0.0578	0.2103
Schistosoma mansoni	single-minded	0.0049	0.0163	0.0177
Mycobacterium tuberculosis	Possible exported protein	0.0612	0.7315	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0122	0.1082	0.6311
Mycobacterium ulcerans	hypothetical protein	0.0161	0.1588	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0064	0.0349	0.127
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0253	0.2748	1
Brugia malayi	hypoxia-induced factor 1	0.0153	0.1478	0.538
Onchocerca volvulus	Alhambra homolog	0.0059	0.0285	1
Echinococcus multilocularis	lysine specific demethylase 5A	0.0131	0.1201	0.1201
Schistosoma mansoni	jumonji domain containing protein	0.0213	0.2244	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.0059	0.0285	0.6518
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0126	0.0457
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0126	0.0457
Brugia malayi	glutathione reductase	0.0064	0.0349	0.127
Schistosoma mansoni	hypothetical protein	0.0059	0.0285	0.075
Loa Loa (eye worm)	MH2 domain-containing protein	0.0121	0.1076	0.6269
Toxoplasma gondii	PHD-finger domain-containing protein	0.0059	0.0285	0.6518
Brugia malayi	PAS domain containing protein	0.0049	0.0163	0.0594
Echinococcus multilocularis	jumonji domain containing protein	0.0082	0.0578	0.0578
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0126	0.0126
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0145	0.138	0.3871

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.0091 uM	Inhibitory constant of the compound against thermolysin.	ChEMBL.	1588550
Ki (binding)	= 0.0091 uM	Inhibitory constant of the compound against thermolysin.	ChEMBL.	1588550

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.

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Detailed information for compound 66025