TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 434.402 | Formula: C22H18N4O6
H donors: 2 H acceptors: 4 LogP: 1.55 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1cnc(cn1)C(=O)Nc1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCCO2
InChi: 1S/C22H18N4O6/c27-21(25-13-1-3-17-19(9-13)31-7-5-29-17)15-11-24-16(12-23-15)22(28)26-14-2-4-18-20(10-14)32-8-6-30-18/h1-4,9-12H,5-8H2,(H,25,27)(H,26,28)
InChiKey: YIDORQHBVVKCFG-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

No curated genes were found associated with this compound

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 vivax	acyl-CoA synthetase, putative	0.0035	0.0221	0.6364
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0047	0.0334	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0221	0.0203
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0042	0.0288	0.027
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0066	0.0048
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0066	0.1991
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0014	0.0018	0.0546
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0035	0.0221	0.6421
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0014	0.0018	0.0546
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0047	0.0334	1
Onchocerca volvulus		0.0031	0.0179	0.0161
Trichomonas vaginalis	chromobox protein, putative	0.007	0.0551	1
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0014	0.0018	0.0546
Schistosoma mansoni	ap endonuclease	0.0019	0.0066	0.0904
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0066	0.0048
Plasmodium falciparum	acyl-CoA synthetase	0.0035	0.0221	0.6364
Toxoplasma gondii	mitochondrial import inner membrane translocase subunit TIM10, putative	0.0047	0.0336	1
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.004	0.0269	0.0251
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0014	0.0018	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0221	0.0203
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0066	0.0904
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0259	0.4525
Onchocerca volvulus		0.0047	0.0334	0.0316
Toxoplasma gondii	exonuclease III APE	0.0019	0.0066	0.1514
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0066	0.0904
Brugia malayi	Heterochromatin protein 1	0.007	0.0551	0.0534
Schistosoma mansoni	mitochondrial import inner membrane translocase subunit tim10	0.0047	0.0336	0.5969
Plasmodium falciparum	mitochondrial import inner membrane translocase subunit TIM23, putative	0.004	0.0269	0.7867
Echinococcus multilocularis	chromobox protein 1	0.007	0.0551	1
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0014	0.0018	0.0546
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0288	0.5055
Mycobacterium ulcerans	acyl-CoA synthetase	0.0047	0.0334	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0066	0.5
Toxoplasma gondii	mitochondrial inner membrane translocase subunit TIM17, putative	0.004	0.0269	0.7867
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.004	0.0269	0.0251
Leishmania major	phospholipase A1, putative	0.1065	1	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0033	0.0203	0.6071
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0066	0.1514
Trypanosoma cruzi	phospholipase A1, putative	0.1065	1	1
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0066	0.0048
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0047	0.0334	1
Schistosoma mansoni	hypothetical protein	0.004	0.0269	0.4696
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0221	0.0203
Brugia malayi	AMP-binding enzyme family protein	0.0047	0.0334	0.0316
Brugia malayi	AMP-binding enzyme family protein	0.0047	0.0334	0.0316
Plasmodium vivax	mitochondrial import inner membrane translocase subunit TIM10, putative	0.0047	0.0336	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0047	0.0334	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0047	0.0334	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0033	0.0203	0.6071
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0259	0.0242
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0334	0.0316
Plasmodium vivax	mitochondrial import inner membrane translocase subunit TIM23, putative	0.004	0.0269	0.7867
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0014	0.0018	0.0546
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0047	0.0334	1
Schistosoma mansoni	chromobox protein	0.007	0.0551	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0014	0.0018	0.0546
Loa Loa (eye worm)	heterochromatin protein 1	0.007	0.0551	0.0534
Leishmania major	4-coumarate:coa ligase-like protein	0.0047	0.0334	0.0316
Brugia malayi	AMP-binding enzyme family protein	0.0047	0.0334	0.0316
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0039	0.0259	0.0242
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0066	0.0048
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0047	0.0334	1
Trypanosoma cruzi	phospholipase A2-like protein, putative	0.0488	0.4525	0.4515
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0066	0.5
Schistosoma mansoni	chromobox protein	0.007	0.0551	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0066	0.0048
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0221	0.0203
Mycobacterium ulcerans	hypothetical protein	0.0047	0.0334	1
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.0151	0.2486
Brugia malayi	hypothetical protein	0.0036	0.0232	0.0214
Echinococcus multilocularis	chromobox protein 1	0.007	0.0551	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0035	0.0221	0.5
Echinococcus multilocularis	expressed protein	0.0047	0.0336	0.5969
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0066	0.0048
Entamoeba histolytica	acyl-coA synthetase, putative	0.0047	0.0334	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0035	0.0221	0.6617
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0259	0.4525
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0014	0.0018	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0334	0.0316
Leishmania major	4-coumarate:coa ligase-like protein	0.0047	0.0334	0.0316
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0066	0.1514
Toxoplasma gondii	TIM10 family protein, putative	0.0047	0.0336	1
Trypanosoma cruzi	phospholipase A1, putative	0.1065	1	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0047	0.0334	0.0316
Echinococcus granulosus	chromobox protein 1	0.007	0.0551	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0066	0.1528
Brugia malayi	Mitochondrial import inner membrane translocase subunit TIM10	0.0047	0.0336	0.0319
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0066	0.5
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0334	0.0316
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0014	0.0018	0.0546
Trypanosoma cruzi	phospholipase A2-like protein, putative	0.0488	0.4525	0.4515
Schistosoma mansoni	ap endonuclease	0.0019	0.0066	0.0904
Trichomonas vaginalis	chromobox protein, putative	0.007	0.0551	1
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0014	0.0018	0.0546
Echinococcus granulosus	expressed protein	0.0047	0.0336	0.5969
Echinococcus granulosus	chromobox protein 1	0.007	0.0551	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0066	0.1528
Loa Loa (eye worm)	platelet-activating factor acetylhydrolase	0.1065	1	1
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.004	0.0269	0.0251
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0288	0.5055
Trypanosoma brucei	phospholipase A1, putative	0.1065	1	1
Onchocerca volvulus		0.1065	1	1
Brugia malayi	hypothetical protein	0.0036	0.0232	0.0214
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0014	0.0018	0.0546
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0047	0.0334	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0033	0.0203	0.6071
Loa Loa (eye worm)	hypothetical protein	0.004	0.0269	0.0251
Brugia malayi	chromobox protein homolog 3	0.0039	0.0259	0.0242
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0047	0.0334	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0221	0.0203
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0066	0.0904
Onchocerca volvulus		0.1065	1	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0047	0.0334	1
Loa Loa (eye worm)	transport to inner mitochondrial membrane family member	0.0047	0.0336	0.0319
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0179	0.0161
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0033	0.0203	0.6071
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0047	0.0334	1
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.0151	0.2486
Onchocerca volvulus		0.1065	1	1
Plasmodium falciparum	mitochondrial import inner membrane translocase subunit TIM10, putative	0.0047	0.0336	1
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0066	0.0904
Mycobacterium ulcerans	acyl-CoA synthetase	0.0047	0.0334	1
Echinococcus multilocularis	mitochondrial import inner membrane translocase subunit TIM23, putative	0.004	0.0269	0.4696

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 100 uM	Antiproliferative activity against human estrogen receptor positive MCF7 cells after 72 hrs	ChEMBL.	17656092
IC50 (functional)	> 100 uM	Antiproliferative activity against human estrogen receptor negative SKBr3 cells over-expressing Her2 after 72 hrs	ChEMBL.	17656092
IC50 (functional)	> 100 uM	Antiproliferative activity against human estrogen receptor positive MCF7 cells after 72 hrs	ChEMBL.	17656092
IC50 (functional)	> 100 uM	Antiproliferative activity against human estrogen receptor negative SKBr3 cells over-expressing Her2 after 72 hrs	ChEMBL.	17656092

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 431032