TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 785.031 | Formula: C40H68N10O6
H donors: 7 H acceptors: 6 LogP: 3.04 Rotable bonds: 7
Rule of 5 violations (Lipinski): 3
SMILES: NC(=N)NCCC[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@H]2N(C1=O)CCC2
InChi: 1S/C40H68N10O6/c41-28-16-8-3-1-2-4-9-22-44-34(52)31-18-11-24-49(31)36(54)29(17-10-23-45-39(42)43)47-38(56)40(20-13-21-40)48-35(53)32-19-12-25-50(32)37(55)30(46-33(28)51)26-27-14-6-5-7-15-27/h27-32H,1-26,41H2,(H,44,52)(H,46,51)(H,47,56)(H,48,53)(H4,42,43,45)/t28-,29-,30-,31-,32-/m0/s1
InChiKey: OZTHMHANIFLDRK-XDIGFQIYSA-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	multiple endocrine neoplasia I	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Menin, putative	Get druggable targets OG5_133913	All targets in OG5_133913
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_133913	All targets in OG5_133913
Echinococcus multilocularis	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Echinococcus granulosus	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913

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	0.0104	0.1084	0.1278
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0099	0.0117
Mycobacterium ulcerans	carboxylesterase, LipT	0.0104	0.1084	1
Brugia malayi	Muscleblind-like protein	0.0151	0.1774	0.209
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0138	0.1585	0.1512
Brugia malayi	Carboxylesterase family protein	0.0104	0.1084	0.1278
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0104	0.1084	0.1007
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0104	0.1084	1
Brugia malayi	Carboxylesterase family protein	0.0613	0.8487	1
Brugia malayi	Carboxylesterase family protein	0.0104	0.1084	0.1278
Schistosoma mansoni	ap endonuclease	0.0038	0.0135	0.0049
Loa Loa (eye worm)	intermediate filament protein	0.0054	0.0365	0.043
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0099	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0151	0.1774	0.209
Loa Loa (eye worm)	hypothetical protein	0.0613	0.8487	1
Echinococcus granulosus	neuroligin	0.0104	0.1084	0.1007
Echinococcus multilocularis	microtubule associated protein 2	0.0718	1	1
Schistosoma mansoni	lamin	0.0054	0.0365	0.0281
Loa Loa (eye worm)	hypothetical protein	0.0104	0.1084	0.1278
Loa Loa (eye worm)	hypothetical protein	0.0104	0.1084	0.1278
Brugia malayi	Carboxylesterase family protein	0.0613	0.8487	1
Loa Loa (eye worm)	hypothetical protein	0.0151	0.1774	0.209
Echinococcus multilocularis	dnaJ subfamily B	0.0494	0.6752	0.6724
Echinococcus multilocularis	musashi	0.0054	0.0365	0.0281
Loa Loa (eye worm)	hypothetical protein	0.0053	0.035	0.0413
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0104	0.1084	0.1007
Loa Loa (eye worm)	hypothetical protein	0.0104	0.1084	0.1278
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0038	0.0135	0.0049
Echinococcus granulosus	carboxylesterase 5A	0.0613	0.8487	0.8474
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0099	0.0013
Echinococcus granulosus	intermediate filament protein	0.0054	0.0365	0.0281
Schistosoma mansoni	BC026374 protein (S09 family)	0.0104	0.1084	0.1007
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0038	0.0135	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0099	0.0117
Trichomonas vaginalis	ap endonuclease, putative	0.0038	0.0135	0.0363
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0054	0.0365	0.043
Trichomonas vaginalis	ap endonuclease, putative	0.0038	0.0135	0.0363
Schistosoma mansoni	lamin	0.0054	0.0365	0.0281
Loa Loa (eye worm)	hypothetical protein	0.0104	0.1084	0.1278
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0104	0.1084	0.1007
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0365	0.043
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0099	0.5
Onchocerca volvulus		0.0104	0.1084	1
Echinococcus granulosus	BC026374 protein S09 family	0.0104	0.1084	0.1007
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0038	0.0135	1
Echinococcus granulosus	lamin	0.0054	0.0365	0.0281
Echinococcus multilocularis	neuroligin	0.0104	0.1084	0.1007
Echinococcus multilocularis	acetylcholinesterase	0.0613	0.8487	0.8474
Echinococcus multilocularis	acetylcholinesterase	0.0613	0.8487	0.8474
Onchocerca volvulus		0.0104	0.1084	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0104	0.1084	0.1007
Onchocerca volvulus		0.0054	0.0365	0.2697
Echinococcus multilocularis	lamin	0.0054	0.0365	0.0281
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0038	0.0135	0.0159
Schistosoma mansoni	acetylcholinesterase	0.0104	0.1084	0.1007
Loa Loa (eye worm)	carboxylesterase	0.0104	0.1084	0.1278
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0038	0.0135	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0138	0.1585	0.1512
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0099	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0613	0.8487	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0038	0.0135	0.5
Loa Loa (eye worm)	carboxylesterase	0.0104	0.1084	0.1278
Brugia malayi	intermediate filament protein	0.0054	0.0365	0.043
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0104	0.1084	0.3519
Echinococcus multilocularis	lamin dm0	0.0054	0.0365	0.0281
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0104	0.1084	0.1007
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0099	0.0117
Brugia malayi	beta-lactamase family protein	0.0036	0.0099	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0099	0.0117
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0099	0.0117
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0138	0.1585	0.1868
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0038	0.0135	0.0128
Onchocerca volvulus		0.0104	0.1084	1
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0099	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0138	0.1585	0.1512
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0613	0.8487	0.8474
Onchocerca volvulus		0.0104	0.1084	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0613	0.8487	1
Echinococcus granulosus	dnaJ subfamily B	0.0494	0.6752	0.6724
Brugia malayi	Intermediate filament tail domain containing protein	0.0054	0.0365	0.043
Echinococcus multilocularis	para nitrobenzyl esterase	0.0104	0.1084	0.1007
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0038	0.0135	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0038	0.0135	0.0159
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0099	0.0013
Echinococcus granulosus	acetylcholinesterase	0.0613	0.8487	0.8474
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0104	0.1084	0.1007
Brugia malayi	Carboxylesterase family protein	0.0104	0.1084	0.1278
Onchocerca volvulus		0.0104	0.1084	1
Schistosoma mansoni	hypothetical protein	0.0494	0.6752	0.6724
Echinococcus granulosus	acetylcholinesterase	0.0613	0.8487	0.8474
Loa Loa (eye worm)	hypothetical protein	0.0104	0.1084	0.1278
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0104	0.1084	0.3519
Echinococcus multilocularis	carboxylesterase 5A	0.0613	0.8487	0.8474
Onchocerca volvulus		0.0054	0.0365	0.2697
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0104	0.1084	0.3519
Echinococcus multilocularis	muscleblind protein 1	0.0151	0.1774	0.1702
Echinococcus multilocularis	muscleblind protein	0.0151	0.1774	0.1702
Loa Loa (eye worm)	carboxylesterase	0.0613	0.8487	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0138	0.1585	0.1512
Schistosoma mansoni	intermediate filament proteins	0.0054	0.0365	0.0281
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0038	0.0135	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0138	0.1585	0.1868
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0038	0.0135	0.0049
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0038	0.0135	0.0363
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0038	0.0135	0.5
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0104	0.1084	0.1007
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0138	0.1585	0.1512
Brugia malayi	hypothetical protein	0.0035	0.0086	0.0102
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0038	0.0135	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0099	0.0117
Echinococcus granulosus	muscleblind protein	0.0151	0.1774	0.1702
Schistosoma mansoni	microtubule-associated protein tau	0.0718	1	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0099	0.0117
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0099	0.0013
Trichomonas vaginalis	spcc417.12 protein, putative	0.0104	0.1084	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0229	0.2899	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0099	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0104	0.1084	0.1278
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0038	0.0135	1
Schistosoma mansoni	ap endonuclease	0.0038	0.0135	0.0049
Brugia malayi	beta-lactamase family protein	0.0036	0.0099	0.0117
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0138	0.1585	0.1512
Echinococcus granulosus	lamin dm0	0.0054	0.0365	0.0281
Brugia malayi	hypothetical protein	0.0104	0.1084	0.1278
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0138	0.1585	0.1512
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0038	0.0135	0.5
Echinococcus granulosus	para nitrobenzyl esterase	0.0104	0.1084	0.1007
Schistosoma mansoni	gliotactin	0.0104	0.1084	0.1007
Brugia malayi	Carboxylesterase family protein	0.0104	0.1084	0.1278
Toxoplasma gondii	exonuclease III APE	0.0038	0.0135	1
Brugia malayi	beta-lactamase	0.0036	0.0099	0.0117

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3330 nM	Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay	ChEMBL.	23244744
Ki (binding)	= 862 nM	Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay	ChEMBL.	23244744

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: CHEMBL2314571

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 1738122