TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 594.743 | Formula: C36H42N4O4
H donors: 2 H acceptors: 4 LogP: 4.44 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: O=C(Nc1ccc(cc1)C(=O)N(C1CCCC1)C)Cc1cccc(c1)NC(=O)C1CCN(CC1)C(=O)CCc1ccccc1
InChi: 1S/C36H42N4O4/c1-39(32-12-5-6-13-32)36(44)29-15-17-30(18-16-29)37-33(41)25-27-10-7-11-31(24-27)38-35(43)28-20-22-40(23-21-28)34(42)19-14-26-8-3-2-4-9-26/h2-4,7-11,15-18,24,28,32H,5-6,12-14,19-23,25H2,1H3,(H,37,41)(H,38,43)
InChiKey: OZQVQTLBCFPUOB-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Carboxylesterase family protein	0.0025	0.1092	0.1092
Mycobacterium ulcerans	carboxylesterase, LipT	0.0025	0.1092	0.5
Brugia malayi	Carboxylesterase family protein	0.0146	1	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1092	0.1092
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0025	0.1092	0.5
Loa Loa (eye worm)	carboxylesterase	0.0025	0.1092	0.1092
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0025	0.1092	0.1092
Echinococcus granulosus	acetylcholinesterase	0.0146	1	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1092	0.1092
Onchocerca volvulus		0.0025	0.1092	0.5
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0025	0.1092	0.5
Echinococcus granulosus	neuroligin	0.0025	0.1092	0.1092
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1092	0.1092
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0025	0.1092	0.1092
Brugia malayi	Carboxylesterase family protein	0.0025	0.1092	0.1092
Onchocerca volvulus		0.0025	0.1092	0.5
Loa Loa (eye worm)	carboxylesterase	0.0025	0.1092	0.1092
Brugia malayi	Carboxylesterase family protein	0.0025	0.1092	0.1092
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1092	0.1092
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0025	0.1092	0.1092
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.9836	0.9836
Loa Loa (eye worm)	carboxylesterase	0.0146	1	1
Brugia malayi	hypothetical protein	0.0025	0.1092	0.1092
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0146	1	1
Loa Loa (eye worm)	hypothetical protein	0.0146	1	1
Brugia malayi	Carboxylesterase family protein	0.0025	0.1092	0.1092
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0025	0.1092	0.1092
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1092	0.1092
Schistosoma mansoni	acetylcholinesterase	0.0025	0.1092	0.1092
Onchocerca volvulus		0.0025	0.1092	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0025	0.1092	0.5
Onchocerca volvulus		0.0025	0.1092	0.5
Loa Loa (eye worm)	hypothetical protein	0.0146	1	1
Echinococcus multilocularis	neuroligin	0.0025	0.1092	0.1092
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0025	0.1092	0.1092
Schistosoma mansoni	BC026374 protein (S09 family)	0.0025	0.1092	0.1092
Echinococcus multilocularis	carboxylesterase 5A	0.0146	1	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1092	0.1092
Echinococcus granulosus	acetylcholinesterase	0.0146	1	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.9836	0.9836
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0025	0.1092	0.1092
Echinococcus granulosus	para nitrobenzyl esterase	0.0025	0.1092	0.1092
Schistosoma mansoni	gliotactin	0.0025	0.1092	0.1092
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0025	0.1092	0.1092
Loa Loa (eye worm)	acetylcholinesterase 1	0.0146	1	1
Echinococcus granulosus	carboxylesterase 5A	0.0146	1	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0025	0.1092	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0146	1	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0025	0.1092	0.1092
Echinococcus multilocularis	acetylcholinesterase	0.0146	1	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1092	0.1092
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0025	0.1092	0.5
Brugia malayi	MH2 domain containing protein	0.0144	0.9836	0.9836
Echinococcus granulosus	BC026374 protein S09 family	0.0025	0.1092	0.1092
Onchocerca volvulus		0.0025	0.1092	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.8526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	9.285 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	20.5878 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	23.1093 uM	PubChem BioAssay. qHTS for Inhibitors of TGF-b: Confirmation of Cherry Picks. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1554796

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1428429