TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 429.554 | Formula: C27H31N3O2
H donors: 1 H acceptors: 2 LogP: 5.68 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(nc1)N1CCC(CC1)COc1cccc(c1)C(C)C)Nc1ccccc1
InChi: 1S/C27H31N3O2/c1-20(2)22-7-6-10-25(17-22)32-19-21-13-15-30(16-14-21)26-12-11-23(18-28-26)27(31)29-24-8-4-3-5-9-24/h3-12,17-18,20-21H,13-16,19H2,1-2H3,(H,29,31)
InChiKey: FISRMXPVVKZAND-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
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0282	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0282	1
Trichomonas vaginalis	antibiotic synthetase, putative	0.0007	0.0038	0.0076
Echinococcus multilocularis	microtubule associated protein 2	0.0734	1	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.0195	0.6617
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0282	0.0779
Echinococcus granulosus	Smad4	0.0008	0.0048	0.001
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0282	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0282	1
Echinococcus multilocularis	Smad4	0.0008	0.0048	0.001
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0032	0.0372	0.0335
Onchocerca volvulus		0.0048	0.0597	0.1667
Brugia malayi	Pre-SET motif family protein	0.0032	0.0372	0.1064
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0007	0.0038	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0019	0.0195	0.4698
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0007	0.0038	0.0546
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0032	0.0372	0.0335
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0195	0.05
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0282	0.0779
Brugia malayi	Pre-SET motif family protein	0.0221	0.2972	0.9354
Schistosoma mansoni	survival motor neuron protein	0.0048	0.0597	0.0561
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0282	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0195	0.05
Brugia malayi	hypothetical protein	0.0151	0.2006	0.6273
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0.0195	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0195	0.05
Loa Loa (eye worm)	MH1 domain-containing protein	0.0008	0.0048	0.0031
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0282	1
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0282	0.0779
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0007	0.0038	1
Brugia malayi	hypothetical protein	0.0236	0.3174	1
Echinococcus granulosus	mothers against decapentaplegic 5	0.0008	0.0048	0.001
Echinococcus multilocularis	smad	0.0008	0.0048	0.001
Trichomonas vaginalis	antibiotic synthetase, putative	0.0007	0.0038	0.0076
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0048	0.001
Loa Loa (eye worm)	hypothetical protein	0.0151	0.2006	0.6273
Schistosoma mansoni	Smad4	0.0008	0.0048	0.001
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0195	0.05
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0031	0.0356	0.0319
Plasmodium falciparum	acyl-CoA synthetase	0.0019	0.0195	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.0372	0.0335
Trypanosoma brucei	long-chain-fatty-acid-CoA ligase, putative	0.0007	0.0038	1
Brugia malayi	Smad1	0.0008	0.0048	0.0031
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.0372	0.0335
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0038	0.0546
Onchocerca volvulus		0.0151	0.2006	0.5868
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0038	0.0546
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0282	1
Brugia malayi	MH1 domain containing protein	0.0008	0.0048	0.0031
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0007	0.0038	0.0546
Brugia malayi	MH2 domain containing protein	0.0008	0.0048	0.0031
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0282	0.0779
Leishmania major	long-chain-fatty-acid-CoA ligase, putative	0.0007	0.0038	0.1354
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0007	0.0038	0.0546
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0372	0.0335
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0007	0.0038	1
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0048	0.001
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0181	0.6071
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0282	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0008	0.0048	0.001
Onchocerca volvulus		0.0032	0.0372	0.0996
Schistosoma mansoni	smad	0.0008	0.0048	0.001
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0032	0.0372	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0282	1
Trichomonas vaginalis	conserved hypothetical protein	0.037	0.5014	1
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0038	0.0546
Brugia malayi	MH1 domain containing protein	0.0008	0.0048	0.0031
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0282	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0025	0.0282	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0008	0.0048	0.0031
Onchocerca volvulus		0.0025	0.0282	0.0728
Trichomonas vaginalis	set domain proteins, putative	0.0252	0.3391	0.6763
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0048	0.001
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0282	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0195	0.05
Leishmania major	acetyl-CoA synthetase, putative	0.0007	0.0038	0.1354
Brugia malayi	MH2 domain containing protein	0.0119	0.1571	0.4888
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0007	0.0038	0.0546
Echinococcus multilocularis	survival motor neuron protein 1	0.0236	0.3174	0.3148
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0007	0.0038	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0282	0.0779
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0007	0.0038	0.0546
Loa Loa (eye worm)	MH2 domain-containing protein	0.0119	0.1571	0.4888
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0372	0.0335
Schistosoma mansoni	microtubule-associated protein tau	0.0734	1	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.0282	1
Loa Loa (eye worm)	hypothetical protein	0.0236	0.3174	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0019	0.0195	0.6421
Onchocerca volvulus		0.0252	0.3391	1
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0038	0.0546
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0181	0.6071
Brugia malayi	MH2 domain containing protein	0.0008	0.0048	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0372	0.1064
Trypanosoma brucei	acetyl-CoA synthetase, putative	0.0007	0.0038	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0282	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0282	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0181	0.6071
Leishmania major	acetyl-CoA synthetase, putative	0.0007	0.0038	0.1354
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0282	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0119	0.1571	0.4888
Echinococcus granulosus	survival motor neuron protein 1	0.0236	0.3174	0.3148
Plasmodium vivax	SET domain protein, putative	0.0032	0.0372	1
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0007	0.0038	0.0546
Loa Loa (eye worm)	Smad1	0.0008	0.0048	0.0031
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.0282	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0372	0.0335
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0221	0.2972	0.9354
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0048	0.0597	0.1782
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0007	0.0038	0.0546
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0008	0.0048	0.001
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0048	0.001
Schistosoma mansoni	hypothetical protein	0.0048	0.0597	0.0561
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0181	0.6071
Echinococcus granulosus	smad	0.0008	0.0048	0.001
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0282	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0282	0.0779
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0008	0.0048	0.001

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 4 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 9 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 9.04 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 10.56 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 11.17 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 90 %	GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 95 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition frequency index (IFI) (functional)	= 1.96	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= 4 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 9 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 90 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 95 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.15	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.70109 uM	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth.	ChEMBL.	20485427

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: CHEMBL587248
Search by GSK

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 602627