TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 437.533 | Formula: C28H27N3O2
H donors: 1 H acceptors: 2 LogP: 5.52 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C(n1c(nc2c1cccc2)c1ccc2c(c1)CCO2)c1ccccc1)NC1CCCC1
InChi: 1S/C28H27N3O2/c32-28(29-22-10-4-5-11-22)26(19-8-2-1-3-9-19)31-24-13-7-6-12-23(24)30-27(31)21-14-15-25-20(18-21)16-17-33-25/h1-3,6-9,12-15,18,22,26H,4-5,10-11,16-17H2,(H,29,32)
InChiKey: UHPZLZWVXIFQOC-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
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0221	0.0722
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.004	0.0368	0.0608
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0016	0.006	0.0174
Schistosoma mansoni	hypothetical protein	0.0018	0.0092	0.0032
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0284	0.3476	1
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0139	0.1627	0.3089
Onchocerca volvulus		0.0053	0.054	0.9105
Loa Loa (eye worm)	hypothetical protein	0.004	0.0368	0.1205
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0053	0.054	0.1405
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.004	0.0368	0.2107
Brugia malayi	MH2 domain containing protein	0.0138	0.1615	0.5296
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0016	0.006	0.0174
Brugia malayi	AMP-binding enzyme family protein	0.0016	0.006	0.0193
Brugia malayi	AMP-binding enzyme family protein	0.0016	0.006	0.0193
Echinococcus multilocularis	dnaJ subfamily B	0.0448	0.5574	0.5574
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0587	0.1923
Brugia malayi	AMP-binding enzyme family protein	0.0016	0.006	0.0193
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0284	0.3476	1
Echinococcus granulosus	tumor protein p63	0.0389	0.4825	0.4825
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0038	0.0341	0.1933
Loa Loa (eye worm)	oxidoreductase	0.0016	0.006	0.0193
Echinococcus multilocularis	lysine specific demethylase 5A	0.0034	0.0297	0.0297
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0057	0.0593	0.1942
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0016	0.006	0.0193
Plasmodium falciparum	phd finger protein, putative	0.0028	0.0221	0.5678
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0016	0.006	0.5
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0093	0.1042	0.1042
Echinococcus multilocularis	acetyl coenzyme A synthetase, cytoplasmic	0.0016	0.006	0.006
Echinococcus multilocularis	microtubule associated protein 2	0.0795	1	1
Schistosoma mansoni	beta-galactosidase	0.0135	0.1585	0.1534
Echinococcus granulosus	GPCR family 2	0.0018	0.0092	0.0092
Loa Loa (eye worm)	hypothetical protein	0.004	0.0368	0.1205
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0139	0.1627	1
Loa Loa (eye worm)	hypothetical protein	0.0135	0.1585	0.5197
Schistosoma mansoni	hypothetical protein	0.0039	0.0361	0.0303
Schistosoma mansoni	hypothetical protein	0.0018	0.0092	0.0032
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0038	0.0341	0.1933
Echinococcus granulosus	acetyl coenzyme A synthetase cytoplasmic	0.0016	0.006	0.006
Brugia malayi	jmjC domain containing protein	0.0093	0.1042	0.3415
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0038	0.0341	0.1933
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0053	0.054	0.3185
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0284	0.3476	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.054	0.1768
Leishmania major	4-coumarate:coa ligase-like protein	0.0053	0.054	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.054	0.1768
Echinococcus granulosus	beta galactosidase	0.0135	0.1585	0.1585
Plasmodium vivax	hypothetical protein, conserved	0.0041	0.0388	1
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.011	0.1259	0.351
Leishmania major	4-coumarate:coa ligase-like protein	0.0053	0.054	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0368	0.1205
Loa Loa (eye worm)	MH2 domain-containing protein	0.0138	0.1615	0.5296
Echinococcus granulosus	peregrin	0.0028	0.0221	0.0221
Loa Loa (eye worm)	jmjC domain-containing protein	0.0036	0.032	0.1046
Echinococcus granulosus	cpg binding protein	0.0033	0.0285	0.0285
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0057	0.0593	0.1942
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0284	0.3476	1
Plasmodium falciparum	acetyl-CoA synthetase, putative	0.0016	0.006	0.1487
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0016	0.006	0.0174
Loa Loa (eye worm)	jmjC domain-containing protein	0.0058	0.0605	0.1982
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0016	0.006	0.0174
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0053	0.054	0.3064
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0053	0.054	0.0946
Schistosoma mansoni	hypothetical protein	0.0448	0.5574	0.5547
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0017	0.0078	0.0018
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0028	0.0221	0.0221
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.006	0.0174
Brugia malayi	AMP-binding enzyme family protein	0.0053	0.054	0.1768
Echinococcus multilocularis	cpg binding protein	0.0033	0.0285	0.0285
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.0361	0.1182
Loa Loa (eye worm)	hypothetical protein	0.0135	0.1585	0.5197
Brugia malayi	AMP-binding enzyme family protein	0.0016	0.006	0.0193
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0053	0.054	0.0946
Loa Loa (eye worm)	hypothetical protein	0.0016	0.006	0.0193
Mycobacterium ulcerans	alpha-L-fucosidase	0.0414	0.5132	1
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.006	0.0174
Brugia malayi	PHD-finger family protein	0.0028	0.0221	0.0722
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.0092	0.0092
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0284	0.3476	1
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0016	0.006	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0479	0.1567
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.006	0.0174
Echinococcus granulosus	lysine specific demethylase 5A	0.0036	0.032	0.032
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0016	0.006	0.0174
Loa Loa (eye worm)	transcription factor SMAD2	0.0138	0.1615	0.5296
Brugia malayi	AMP-binding enzyme family protein	0.0053	0.054	0.1768
Leishmania major	4-coumarate:coa ligase-like protein	0.0053	0.054	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.004	0.0368	0.9504
Onchocerca volvulus		0.0057	0.0587	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0093	0.1042	0.1042
Echinococcus multilocularis	GPCR, family 2	0.0018	0.0092	0.0092
Treponema pallidum	fructose-bisphosphate aldolase	0.0284	0.3476	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0284	0.3476	1
Schistosoma mansoni	alpha-l-fucosidase	0.025	0.3048	0.3006
Echinococcus multilocularis	peregrin	0.0028	0.0221	0.0221
Loa Loa (eye worm)	hypothetical protein	0.0016	0.006	0.0193
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0053	0.054	0.3064
Trypanosoma brucei	acetyl-CoA synthetase, putative	0.0016	0.006	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0057	0.0593	0.1942
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.0092	0.0092
Trypanosoma brucei	long-chain-fatty-acid-CoA ligase, putative	0.0016	0.006	0.5
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0016	0.006	0.5
Loa Loa (eye worm)	hypothetical protein	0.004	0.0368	0.1205
Echinococcus granulosus	jumonji domain containing protein	0.0039	0.0363	0.0363
Brugia malayi	CXXC zinc finger family protein	0.0031	0.0262	0.0855
Brugia malayi	AMP-binding enzyme family protein	0.0053	0.054	0.1768
Brugia malayi	jmjC domain containing protein	0.0036	0.032	0.1046
Echinococcus multilocularis	tumor protein p63	0.0389	0.4825	0.4825
Onchocerca volvulus	Alhambra homolog	0.0028	0.0221	0.3056
Loa Loa (eye worm)	PHD-finger family protein	0.0028	0.0221	0.0722
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.032	0.0261
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0016	0.006	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0092	0.0299
Toxoplasma gondii	histone lysine methyltransferase SET1	0.006	0.0621	1
Plasmodium vivax	acetyl-CoA synthetase, putative	0.0016	0.006	0.1487
Mycobacterium ulcerans	acyl-CoA synthetase	0.0053	0.054	0.0946
Entamoeba histolytica	acyl-coA synthetase, putative	0.0053	0.054	0.1405
Giardia lamblia	Fructose-bisphosphate aldolase	0.0284	0.3476	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0031	0.0262	0.0855
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0016	0.006	0.0193
Loa Loa (eye worm)	hypothetical protein	0.0053	0.054	0.1768
Brugia malayi	acetyl-Coenzyme A synthetase 2	0.0016	0.006	0.0193
Plasmodium vivax	hypothetical protein, conserved	0.0028	0.0221	0.5678
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0284	0.3476	1
Echinococcus multilocularis	fucosidase, alpha L 1, tissue	0.0414	0.5132	0.5132
Echinococcus multilocularis	jumonji domain containing protein	0.0039	0.0363	0.0363
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0284	0.3476	1
Echinococcus multilocularis	beta galactosidase	0.0135	0.1585	0.1585
Schistosoma mansoni	cpg binding protein	0.0033	0.0285	0.0226
Schistosoma mansoni	hypothetical protein	0.0018	0.0092	0.0032
Mycobacterium ulcerans	acyl-CoA synthetase	0.0053	0.054	0.0946
Brugia malayi	F/Y-rich N-terminus family protein	0.0019	0.0101	0.0327
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.0092	0.0092
Brugia malayi	Bromodomain containing protein	0.0028	0.0221	0.0722
Mycobacterium ulcerans	acyl-CoA synthetase	0.0053	0.054	0.0946
Onchocerca volvulus		0.0031	0.0262	0.3825
Loa Loa (eye worm)	hypothetical protein	0.004	0.0368	0.1205
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0284	0.3476	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0361	0.1182
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0053	0.054	0.0946
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.011	0.1259	0.351
Schistosoma mansoni	cpg binding protein	0.0033	0.0285	0.0226
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0139	0.1627	1
Brugia malayi	Alpha-L-fucosidase family protein	0.025	0.3048	1
Schistosoma mansoni	jumonji domain containing protein	0.0074	0.0799	0.0743
Schistosoma mansoni	hypothetical protein	0.0028	0.0221	0.0162
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0284	0.3476	1
Schistosoma mansoni	hypothetical protein	0.0018	0.0092	0.0032
Schistosoma mansoni	cellular tumor antigen P53	0.0057	0.0587	0.053
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0041	0.0388	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0053	0.054	0.3185
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0016	0.006	0.0174
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0016	0.006	0.0193
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.004	0.0368	0.5
Loa Loa (eye worm)	alpha-L-fucosidase	0.025	0.3048	1
Mycobacterium ulcerans	hypothetical protein	0.0053	0.054	0.0946
Schistosoma mansoni	microtubule-associated protein tau	0.0795	1	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0092	0.0299
Plasmodium falciparum	acyl-CoA synthetase	0.004	0.0368	0.9504
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.032	0.0261
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0067	0.0712	0.0655
Echinococcus granulosus	dnaJ subfamily B	0.0448	0.5574	0.5574
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0038	0.0341	0.1933
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0593	0.1942
Echinococcus granulosus	fucosidase alpha L 1 tissue	0.0414	0.5132	0.5132
Toxoplasma gondii	PHD-finger domain-containing protein	0.0028	0.0221	0.2874
Echinococcus granulosus	PHD finger protein rhinoceros	0.0028	0.0221	0.0221
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.006	0.0174
Schistosoma mansoni	cpg binding protein	0.0031	0.0262	0.0203
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0053	0.054	0.0946
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0092	0.0299
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.0092	0.0299
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0016	0.006	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.0092	0.0092
Toxoplasma gondii	PHD-finger domain-containing protein	0.0028	0.0221	0.2874
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0028	0.0221	0.0162
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0053	0.054	0.1405

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	20.5962 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL2135433

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1709934