TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 638.92 | Formula: C39H62N2O5
H donors: 1 H acceptors: 3 LogP: 3.93 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: CCCC[C@@H]1C[C@@H](O[C@H]1CN1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C)C12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3([C@@]2(C(=O)O)C(=CC1C3)C(C)C)C=O
InChi: 1S/C39H62N2O5/c1-7-8-9-28-16-35(46-34(28)22-40-14-12-30(13-15-40)41-20-26(5)45-27(6)21-41)38-19-31-25(4)10-11-32(31)37(23-42)18-29(38)17-33(24(2)3)39(37,38)36(43)44/h17,23-32,34-35H,7-16,18-22H2,1-6H3,(H,43,44)/t25-,26-,27+,28-,29?,31-,32-,34+,35-,37+,38?,39+/m1/s1
InChiKey: YRWWYUHAPONEDI-BAUKSVFGSA-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
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.005	0.1919	0.9379
Loa Loa (eye worm)	carboxylesterase	0.0199	0.8608	0.8608
Loa Loa (eye worm)	hypothetical protein	0.0033	0.119	0.119
Brugia malayi	Carboxylesterase family protein	0.0034	0.1201	0.1201
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1882	0.1882
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0034	0.1201	0.1395
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0387	0.0387
Brugia malayi	Carboxylesterase family protein	0.0034	0.1201	0.1201
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0387	0.0387
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0801	0.0801
Entamoeba histolytica	hypothetical protein	0.0035	0.1249	1
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0011	0.0191	0.0191
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0034	0.1201	0.1201
Schistosoma mansoni	hypothetical protein	0.0015	0.0387	0.0449
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0801	1
Echinococcus multilocularis	cpg binding protein	0.0029	0.1006	0.1006
Brugia malayi	hypothetical protein	0.0016	0.0409	0.0409
Schistosoma mansoni	hypothetical protein	0.0047	0.1797	0.2087
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0003	0.0003
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0034	0.1201	0.1395
Leishmania major	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0043	0.1614	0.3113
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.1882	0.1882
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0034	0.1201	0.1395
Echinococcus granulosus	acetylcholinesterase	0.0199	0.8608	0.8608
Echinococcus multilocularis	acetylcholinesterase	0.0199	0.8608	0.8608
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0387	0.0387
Toxoplasma gondii	pyruvate dehydrogenase kinase, putative	0.0043	0.1614	0.7887
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0079	0.0079
Trichomonas vaginalis	spcc417.12 protein, putative	0.0034	0.1201	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0003	0.0003
Entamoeba histolytica	hypothetical protein	0.0035	0.1249	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.1882	0.1882
Brugia malayi	hypothetical protein	0.0034	0.1201	0.1201
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0034	0.1201	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0801	0.1545
Schistosoma mansoni	hypothetical protein	0.0015	0.0387	0.0449
Brugia malayi	Carboxylesterase family protein	0.0034	0.1201	0.1201
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0123	0.5183	0.5183
Loa Loa (eye worm)	carboxylesterase	0.0034	0.1201	0.1201
Schistosoma mansoni	acetylcholinesterase	0.0034	0.1201	0.1395
Brugia malayi	Carboxylesterase family protein	0.0034	0.1201	0.1201
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0936	0.0936
Onchocerca volvulus		0.0034	0.1201	0.6684
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0387	0.0387
Echinococcus multilocularis	para nitrobenzyl esterase	0.0034	0.1201	0.1201
Brugia malayi	F/Y-rich N-terminus family protein	0.0008	0.0074	0.0074
Echinococcus granulosus	cpg binding protein	0.0029	0.1006	0.1006
Loa Loa (eye worm)	hypothetical protein	0.0034	0.1201	0.1201
Echinococcus granulosus	GPCR family 2	0.0015	0.0387	0.0387
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.1249	0.1249
Schistosoma mansoni	cpg binding protein	0.0029	0.1006	0.1169
Echinococcus granulosus	Pyruvate dehydrogenase lipoamide kinase	0.0123	0.5183	0.5183
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0801	1
Schistosoma mansoni	survival motor neuron protein	0.0047	0.1797	0.2087
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0801	0.1545
Loa Loa (eye worm)	hypothetical protein	0.0034	0.1201	0.1201
Schistosoma mansoni	hypothetical protein	0.0035	0.1249	0.1451
Schistosoma mansoni	gliotactin	0.0034	0.1201	0.1395
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0079	0.0079
Echinococcus multilocularis	carboxylesterase 5A	0.0199	0.8608	0.8608
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0936	0.0936
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0034	0.1201	0.1201
Loa Loa (eye worm)	hypothetical protein	0.0034	0.1201	0.1201
Mycobacterium ulcerans	carboxylesterase, LipT	0.0034	0.1201	1
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.1249	0.1451
Loa Loa (eye worm)	carboxylesterase	0.0034	0.1201	0.1201
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0801	1
Brugia malayi	Carboxylesterase family protein	0.0199	0.8608	0.8608
Leishmania major	developmentally regulated phosphoprotein-like protein	0.0123	0.5183	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.1882	0.1882
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0387	0.0387
Loa Loa (eye worm)	hypothetical protein	0.0034	0.1201	0.1201
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0801	0.1545
Trypanosoma cruzi	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0043	0.1614	0.3113
Loa Loa (eye worm)	hypothetical protein	0.0199	0.8608	0.8608
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0053	0.2046	1
Echinococcus multilocularis	neuroligin	0.0034	0.1201	0.1201
Onchocerca volvulus		0.0034	0.1201	0.6684
Brugia malayi	hypothetical protein	0.0025	0.0801	0.0801
Entamoeba histolytica	hypothetical protein	0.0035	0.1249	1
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0123	0.5183	0.5183
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.1249	0.1249
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0079	0.0079
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.119	0.119
Schistosoma mansoni	hypothetical protein	0.0015	0.0387	0.0449
Loa Loa (eye worm)	hypothetical protein	0.0034	0.1201	0.1201
Echinococcus granulosus	carboxylesterase 5A	0.0199	0.8608	0.8608
Onchocerca volvulus		0.0047	0.1797	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.1797	0.1797
Schistosoma mansoni	cpg binding protein	0.0028	0.0936	0.1087
Loa Loa (eye worm)	hypothetical protein	0.0034	0.1201	0.1201
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0003	0.0003
Echinococcus granulosus	para nitrobenzyl esterase	0.0034	0.1201	0.1201
Echinococcus granulosus	acetylcholinesterase	0.0199	0.8608	0.8608
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0387	0.0387
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0034	0.1201	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.1201	0.1201
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0003	0.0003
Onchocerca volvulus		0.0034	0.1201	0.6684
Trypanosoma brucei	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0043	0.1614	0.3113
Schistosoma mansoni	pyruvate dehydrogenase	0.0123	0.5183	0.6021
Loa Loa (eye worm)	acetylcholinesterase 1	0.0199	0.8608	0.8608
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0387	0.0387
Brugia malayi	Carboxylesterase family protein	0.0199	0.8608	0.8608
Onchocerca volvulus		0.0028	0.0936	0.5208
Onchocerca volvulus		0.0034	0.1201	0.6684
Brugia malayi	kinase, mitochondrial precursor	0.0123	0.5183	0.5183
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0034	0.1201	1
Loa Loa (eye worm)	hypothetical protein	0.0199	0.8608	0.8608
Onchocerca volvulus		0.0034	0.1201	0.6684
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0801	0.3915
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0034	0.1201	0.1395
Echinococcus granulosus	neuroligin	0.0034	0.1201	0.1201
Schistosoma mansoni	cpg binding protein	0.0029	0.1006	0.1169
Schistosoma mansoni	pyruvate dehydrogenase	0.0116	0.4878	0.5667
Trypanosoma cruzi	developmentally regulated phosphoprotein, putative	0.0123	0.5183	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0034	0.1201	0.1395
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0003	0.0003
Leishmania major	hypothetical protein, conserved	0.0025	0.0801	0.1545
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0387	0.0387
Schistosoma mansoni	hypothetical protein	0.0015	0.0387	0.0449
Loa Loa (eye worm)	hypothetical protein	0.0123	0.5183	0.5183
Brugia malayi	hypothetical protein	0.0035	0.1249	0.1249
Schistosoma mansoni	hypothetical protein	0.0033	0.119	0.1383
Entamoeba histolytica	hypothetical protein	0.0035	0.1249	1
Echinococcus granulosus	BC026374 protein S09 family	0.0034	0.1201	0.1201
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0034	0.1201	0.1201
Schistosoma mansoni	hypothetical protein	0.0011	0.0191	0.0222
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0034	0.1201	1
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0011	0.0191	0.0191
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0059	0.2327	0.2703
Schistosoma mansoni	pyruvate dehydrogenase	0.0116	0.4878	0.5667
Echinococcus multilocularis	acetylcholinesterase	0.0199	0.8608	0.8608
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0387	0.0387
Trypanosoma brucei	developmentally regulated phosphoprotein	0.0123	0.5183	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0199	0.8608	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Cmax (ADMET)	= 1 ug ml-1	Cmax in mouse at 2 mg/kg, po	ChEMBL.	19196509
ED50 (functional)	= 2 mg kg-1	Antifungal activity against Candida albicans FP633 in po dosed ICR mouse candidiasis model treated after 1 hr post infection for 4 days	ChEMBL.	19196509
MIC (functional)	= 0.25 ug ml-1	Antifungal activity against Candida albicans FP290581 in ICR mouse serum drug administered po twice a day	ChEMBL.	19196509
MIC (functional)	= 0.5 ug ml-1	Antifungal activity against Candida albicans ATCC 90028	ChEMBL.	19196509
MIC (functional)	= 0.5 ug ml-1	Antifungal activity against fluconazole-resistant Candida albicans 22009	ChEMBL.	19196509
MIC (functional)	= 4 ug ml-1	Antifungal activity against Cryptococcus neoformans TIMM 0354	ChEMBL.	19196509
T1/2 (ADMET)	= 3.4 hr	Half life in mouse at 2 mg/kg, po	ChEMBL.	19196509

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: CHEMBL505493

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1182280