TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 805.877 | Formula: C40H62Cl2N8O5
H donors: 2 H acceptors: 7 LogP: 5.16 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(C2)(C)C)C(=O)CCn2cnc3c2ncnc3N2CCC(C2)N)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@@H]2C(=O)CC3.Cl.Cl
InChi: 1S/C40H60N8O5.2ClH/c1-8-38(6)19-29(39(7)25(2)9-13-40(26(3)34(38)52)14-10-28(49)33(39)40)53-31(51)21-45-17-18-48(37(4,5)22-45)30(50)12-16-47-24-44-32-35(42-23-43-36(32)47)46-15-11-27(41)20-46;;/h8,23-27,29,33-34,52H,1,9-22,41H2,2-7H3;2*1H/t25-,26+,27?,29-,33-,34+,38-,39+,40+;;/m1../s1
InChiKey: XDPKWNGXTUUIMZ-DPNSCUDCSA-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
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0346	0.0476	0.0472
Brugia malayi	amine oxidase, flavin-containing family protein	0.0346	0.0476	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0026	0.0079
Loa Loa (eye worm)	carboxylesterase	0.0053	0.0026	0.0079
Echinococcus granulosus	acetylcholinesterase	0.0312	0.0424	0.8879
Brugia malayi	hypothetical protein	0.0346	0.0476	1
Schistosoma mansoni	acetylcholinesterase	0.0053	0.0026	0.0022
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.4572	0.6953	0.695
Echinococcus granulosus	thioredoxin glutathione reductase	0.0042	0.001	0.0122
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0133	0.0149	0.0139
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0026	0.0079
Brugia malayi	Carboxylesterase family protein	0.0312	0.0424	0.8879
Wolbachia endosymbiont of Brugia malayi	replicative DNA helicase	0.6561	1	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.0312	0.0424	0.4281
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.4919	0.7484	0.7477
Schistosoma mansoni	Replicative DNA helicase	0.6561	1	1
Mycobacterium ulcerans	monoamine oxidase	0.0346	0.0476	0.0451
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0106	0.0109	0.0017
Echinococcus granulosus	neuroligin	0.0053	0.0026	0.047
Mycobacterium leprae	PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase	0.6561	1	1
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0346	0.0476	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0053	0.0026	0.0227
Mycobacterium tuberculosis	Possible oxidoreductase	0.0346	0.0476	0.0467
Schistosoma mansoni	amine oxidase	0.0346	0.0476	0.0472
Brugia malayi	Carboxylesterase family protein	0.0053	0.0026	0.047
Echinococcus multilocularis	acetylcholinesterase	0.0312	0.0424	0.4281
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0174	0.0212	0.0739
Schistosoma mansoni	BC026374 protein (S09 family)	0.0053	0.0026	0.0022
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0252	0.0332	0.6973
Leishmania major	UDP-galactopyranose mutase	0.0346	0.0476	1
Brugia malayi	Carboxylesterase family protein	0.0053	0.0026	0.047
Mycobacterium tuberculosis	Probable replicative DNA helicase DnaB	0.6561	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0053	0.0026	0.0022
Plasmodium falciparum	protoporphyrinogen oxidase	0.0346	0.0476	1
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0346	0.0476	0.4822
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0053	0.0026	0.0016
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0346	0.0476	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0096	0.0092	0.0082
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0053	0.0026	0.0022
Loa Loa (eye worm)	twinkle helicase	0.1875	0.2818	1
Loa Loa (eye worm)	hypothetical protein	0.0346	0.0476	0.1678
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0346	0.0476	0.4822
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0106	0.0109	0.0099
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0346	0.0476	0.0451
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0119	0.0129	0.2543
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0053	0.0026	0.0227
Plasmodium vivax	hypothetical protein, conserved	0.0346	0.0476	1
Loa Loa (eye worm)	carboxylesterase	0.0312	0.0424	0.149
Mycobacterium ulcerans	hypothetical protein	0.0133	0.0149	0.0123
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0043	0.0012	0.025
Loa Loa (eye worm)	glutathione reductase	0.0042	0.001	0.0021
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0346	0.0476	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0026	0.0079
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0346	0.0476	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.0096	0.0092	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0312	0.0424	0.149
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0053	0.0026	0.0227
Loa Loa (eye worm)	hypothetical protein	0.0346	0.0476	0.1678
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0026	0.0079
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.4919	0.7484	0.7477
Loa Loa (eye worm)	hypothetical protein	0.0346	0.0476	0.1678
Echinococcus multilocularis	acetylcholinesterase	0.0312	0.0424	0.4281
Echinococcus granulosus	para nitrobenzyl esterase	0.0053	0.0026	0.047
Loa Loa (eye worm)	acetylcholinesterase 1	0.0312	0.0424	0.149
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0346	0.0476	0.0467
Echinococcus multilocularis	neuroligin	0.0053	0.0026	0.0227
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0252	0.0332	0.6973
Echinococcus granulosus	acetylcholinesterase	0.0312	0.0424	0.8879
Leishmania major	mitochondrial DNA polymerase beta	0.0252	0.0332	0.6908
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0346	0.0476	0.0388
Loa Loa (eye worm)	thioredoxin reductase	0.0042	0.001	0.0021
Treponema pallidum	replicative DNA helicase (dnaB)	0.6561	1	0.5
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0096	0.0092	0.0082
Schistosoma mansoni	gliotactin	0.0053	0.0026	0.0022
Brugia malayi	glutathione reductase	0.0042	0.001	0.0122
Onchocerca volvulus		0.0346	0.0476	1
Plasmodium vivax	hypothetical protein, conserved	0.0346	0.0476	1
Toxoplasma gondii	histone lysine-specific demethylase	0.0346	0.0476	1
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0346	0.0476	0.0472
Mycobacterium tuberculosis	Probable oxidoreductase	0.0106	0.0109	0.0099
Echinococcus multilocularis		0.0346	0.0476	0.4822
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0096	0.0092	0.0082
Onchocerca volvulus		0.0198	0.0249	0.4943
Echinococcus granulosus	carboxylesterase 5A	0.0312	0.0424	0.8879
Trypanosoma brucei	trypanothione reductase	0.0042	0.001	0.03
Mycobacterium ulcerans	replicative DNA helicase DnaB	0.6561	1	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0026	0.0079
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0346	0.0476	1
Loa Loa (eye worm)	hypothetical protein	0.0312	0.0424	0.149
Mycobacterium ulcerans	dehydrogenase	0.0346	0.0476	0.0451
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0346	0.0476	1
Brugia malayi	Thioredoxin reductase	0.0042	0.001	0.0122
Trichomonas vaginalis	set domain proteins, putative	0.0198	0.0249	1
Loa Loa (eye worm)	hypothetical protein	0.0346	0.0476	0.1678
Brugia malayi	SWIRM domain containing protein	0.0346	0.0476	1
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0677	0.0984	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0053	0.0026	0.047
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0252	0.0332	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0026	0.0079
Brugia malayi	Carboxylesterase family protein	0.0312	0.0424	0.8879
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0119	0.0129	0.3871
Brugia malayi	hypothetical protein	0.0053	0.0026	0.047
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0346	0.0476	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0119	0.0129	0.2699
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0096	0.0092	0.0082
Schistosoma mansoni	amine oxidase	0.0346	0.0476	0.0472
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0026	0.0079
Loa Loa (eye worm)	carboxylesterase	0.0053	0.0026	0.0079
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0053	0.0026	0.0022
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0312	0.0424	0.042
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0346	0.0476	1
Brugia malayi	Carboxylesterase family protein	0.0053	0.0026	0.047
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0053	0.0026	0.0016
Toxoplasma gondii	thioredoxin reductase	0.0042	0.001	0.0042
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0346	0.0476	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0053	0.0026	0.0022
Mycobacterium tuberculosis	Probable reductase	0.0096	0.0092	0.0082
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0042	0.001	0.0059
Brugia malayi	Carboxylesterase family protein	0.0053	0.0026	0.047
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0053	0.0026	0.0016
Mycobacterium ulcerans	oxidoreductase	0.0346	0.0476	0.0451
Loa Loa (eye worm)	hypothetical protein	0.0346	0.0476	0.1678
Trypanosoma cruzi	trypanothione reductase, putative	0.0042	0.001	0.0209
Echinococcus granulosus	BC026374 protein S09 family	0.0053	0.0026	0.047
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0106	0.0109	0.0099
Brugia malayi	Pre-SET motif family protein	0.0174	0.0212	0.4401
Loa Loa (eye worm)	hypothetical protein	0.0346	0.0476	0.1678

Activities

No activities found for this compound.

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: CHEMBL3216026

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 1864764