TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 487.671 | Formula: C29H45NO5
H donors: 1 H acceptors: 3 LogP: 5.37 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)CCCNC(=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)C
InChi: 1S/C29H45NO5/c1-18(27(33)30-16-6-7-26(32)34-5)23-10-11-24-22-9-8-20-17-21(35-19(2)31)12-14-28(20,3)25(22)13-15-29(23,24)4/h8,18,21-25H,6-7,9-17H2,1-5H3,(H,30,33)/t18-,21-,22?,23+,24-,25-,28-,29+/m0/s1
InChiKey: VLBGRDMBLWGTSE-ZCCJYHTKSA-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
Brugia malayi	Intermediate filament tail domain containing protein	0.0029	0.0017	0.0012
Loa Loa (eye worm)	transcription factor SMAD2	0.0129	0.0102	0.0098
Mycobacterium tuberculosis	Probable lipase LipE	0.0074	0.0055	0.1398
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0014	0.001
Loa Loa (eye worm)	MH2 domain-containing protein	0.0129	0.0102	0.0098
Treponema pallidum	bacterioferrin (TpF1)	0.0009	0	0.5
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0016	0.0005	0.0002
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0008	0.0194
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0014	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0074	0.0055	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.0014	0.2552
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.0009	0.0216
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0009	0.0005
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0074	0.0055	0.0876
Echinococcus multilocularis	microtubule associated protein 2	0.0746	0.0627	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0055	0.0051
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0014	0.0004	0.0067
Onchocerca volvulus		0.0074	0.0055	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0074	0.0055	0.1398
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0014	0.0009
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0.0009	0.5
Mycobacterium tuberculosis	Conserved protein	0.0074	0.0055	0.1398
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.0014	0.2552
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0014	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0074	0.0055	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0017	0.0013
Schistosoma mansoni	lamin	0.0029	0.0017	0.0271
Loa Loa (eye worm)	hypothetical protein	1.1759	1	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0074	0.0055	1
Trichomonas vaginalis	esterase, putative	0.0074	0.0055	1
Brugia malayi	beta-lactamase family protein	0.0074	0.0055	0.0049
Brugia malayi	beta-lactamase family protein	0.0074	0.0055	0.0049
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0074	0.0055	0.1398
Onchocerca volvulus		0.0029	0.0017	0.0733
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.0014	0.0357
Leishmania major	hypothetical protein, conserved	0.0074	0.0055	0.0105
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0074	0.0055	0.0049
Schistosoma mansoni	microtubule-associated protein tau	0.0746	0.0627	1
Mycobacterium ulcerans	beta-lactamase	0.0074	0.0055	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0055	0.0051
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.0017	0.0013
Plasmodium falciparum	acyl-CoA synthetase	0.0019	0.0009	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0008	0.0194
Brugia malayi	beta-lactamase	0.0074	0.0055	0.0049
Mycobacterium tuberculosis	Probable hydrolase	0.0074	0.0055	0.1398
Entamoeba histolytica	acyl-coA synthetase, putative	0.0026	0.0014	0.5
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0014	0.2552
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0014	0.001
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0055	0.0051
Mycobacterium tuberculosis	Probable lipase LipD	0.0074	0.0055	0.1398
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0009	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0055	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0014	0.001
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.0055	1
Echinococcus granulosus	intermediate filament protein	0.0029	0.0017	0.0271
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.0014	0.2552
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0014	0.2552
Echinococcus granulosus	lamin	0.0029	0.0017	0.0271
Wolbachia endosymbiont of Brugia malayi	malonyl-CoA decarboxylase	1.1759	1	1
Echinococcus multilocularis	musashi	0.0029	0.0017	0.0271
Echinococcus granulosus	beta LACTamase domain containing family member	0.0074	0.0055	0.0876
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0014	0.0009
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.0014	0.0357
Schistosoma mansoni	intermediate filament proteins	0.0029	0.0017	0.0271
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0074	0.0055	0.0051
Onchocerca volvulus		0.0029	0.0017	0.0733
Plasmodium vivax	hypothetical protein, conserved	0.0074	0.0055	1
Echinococcus granulosus	lamin dm0	0.0029	0.0017	0.0271
Onchocerca volvulus		0.0074	0.0055	1
Echinococcus multilocularis	lamin dm0	0.0029	0.0017	0.0271
Onchocerca volvulus		0.0074	0.0055	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0008	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0017	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0009	0.0005
Loa Loa (eye worm)	beta-lactamase	0.0074	0.0055	0.0051
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0014	0.2552
Mycobacterium leprae	Probable lipase LipE	0.0074	0.0055	1
Schistosoma mansoni	lamin	0.0029	0.0017	0.0271
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0074	0.0055	0.0876
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0014	0.0004	0.0067
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0019	0.0009	0.1547
Echinococcus granulosus	microtubule associated protein 2	0.0746	0.0627	1
Trypanosoma cruzi	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.462	0.3924	1
Brugia malayi	intermediate filament protein	0.0029	0.0017	0.0012
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.0014	0.2552
Trypanosoma cruzi	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.462	0.3924	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.0055	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0008	0.0194
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0074	0.0055	0.1398
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0074	0.0055	0.0876
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.0055	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0074	0.0055	1
Echinococcus multilocularis	lamin	0.0029	0.0017	0.0271
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.0014	0.2552
Toxoplasma gondii	ABC1 family protein	0.0074	0.0055	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0009	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0055	0.0051
Mycobacterium ulcerans	lipase LipD	0.0074	0.0055	1
Trypanosoma brucei	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.462	0.3924	1
Mycobacterium tuberculosis	Conserved protein	0.0074	0.0055	0.1398
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0055	0.0051
Leishmania major	malonyl-coa decarboxylase-like protein	0.462	0.3924	1
Mycobacterium ulcerans	hypothetical protein	0.0074	0.0055	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0471	0.0393	1
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0014	0.0009
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.0014	0.2552
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.0017	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0009	0.0005
Trichomonas vaginalis	penicillin-binding protein, putative	0.0074	0.0055	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0074	0.0055	0.1398
Mycobacterium tuberculosis	Conserved protein	0.0074	0.0055	0.1398
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0014	0.2552
Brugia malayi	MH2 domain containing protein	0.0129	0.0102	0.0097

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 4.7 uM	Antitrypanosomal activity against Trypanosoma cruzi trypomastigotes in CD1 mouse macrophage	ChEMBL.	17004723
ED50 (functional)	= 4.7 uM	Antitrypanosomal activity against Trypanosoma cruzi trypomastigotes in CD1 mouse macrophage	ChEMBL.	17004723
ED50 (functional)	= 9.15 uM	Antitrypanosomal activity against Trypanosoma brucei rhodesiense trypomastigotes	ChEMBL.	17004723
ED50 (functional)	= 9.15 uM	Antitrypanosomal activity against Trypanosoma brucei rhodesiense trypomastigotes	ChEMBL.	17004723
ED50 (functional)	= 11.59 uM	Antimalarial activity against Plasmodium falciparum K1	ChEMBL.	17004723
ED50 (functional)	= 11.59 uM	Antimalarial activity against Plasmodium falciparum K1	ChEMBL.	17004723
ED50 (functional)	= 16.18 uM	Antimalarial activity against Plasmodium falciparum 3D7	ChEMBL.	17004723
ED50 (functional)	= 16.18 uM	Antimalarial activity against Plasmodium falciparum 3D7	ChEMBL.	17004723
ED50 (functional)	> 62 uM	Antileishmanial activity against Leishmania donovani amastigotes in CD1 mouse macrophage	ChEMBL.	17004723
ED50 (functional)	> 62 uM	Antileishmanial activity against Leishmania donovani amastigotes in CD1 mouse macrophage	ChEMBL.	17004723
IC50 (binding)		Inhibition of Leishmania major recombinant 24-SMT	ChEMBL.	17004723
IC50 (binding)		Inhibition of Trypanosoma brucei brucei recombinant 24-SMT	ChEMBL.	17004723
IC50 (binding)	0	Inhibition of Leishmania major recombinant 24-SMT	ChEMBL.	17004723
IC50 (binding)	0	Inhibition of Trypanosoma brucei brucei recombinant 24-SMT	ChEMBL.	17004723
TD50 (functional)	> 615 uM	Cytotoxicity against KB cell line	ChEMBL.	17004723
TD50 (functional)	> 615 uM	Cytotoxicity against KB cell line	ChEMBL.	17004723

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: CHEMBL213605

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 373995