TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 633.301 | Formula: C36H57ClN2O5
H donors: 3 H acceptors: 2 LogP: 7.53 Rotable bonds: 21
Rule of 5 violations (Lipinski): 2
SMILES: COCCCOc1cc(ccc1OC)C[C@H](C(C)C)C[C@@H]([C@H](C[C@H](C(=O)NCC(Cc1cccc(c1)Cl)(C)C)C(C)C)O)N
InChi: 1S/C36H57ClN2O5/c1-24(2)28(17-26-13-14-33(43-8)34(19-26)44-16-10-15-42-7)20-31(38)32(40)21-30(25(3)4)35(41)39-23-36(5,6)22-27-11-9-12-29(37)18-27/h9,11-14,18-19,24-25,28,30-32,40H,10,15-17,20-23,38H2,1-8H3,(H,39,41)/t28-,30-,31-,32-/m0/s1
InChiKey: BKUZFJVRUGXGSA-MCEBTLFFSA-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	family S9 non-peptidase homologue (S09 family)	0.0023	0.0326	0.0557
Onchocerca volvulus		0.0023	0.0326	0.1504
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0023	0.0326	0.0557
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0326	0.0557
Plasmodium falciparum	plasmepsin II	0.0059	0.1398	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0023	0.0326	0.0557
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0059	0.1398	0.7984
Trichomonas vaginalis	spcc417.12 protein, putative	0.0023	0.0326	0.0326
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0169	0.4694	1
Echinococcus granulosus	calcium:calmodulin dependent 3'5' cyclic	0.0207	0.5852	1
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0059	0.1398	0.2389
Onchocerca volvulus		0.0023	0.0326	0.1504
Schistosoma mansoni	BC026374 protein (S09 family)	0.0023	0.0326	0.0557
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0169	0.4694	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0045	0.0076
Echinococcus multilocularis	calcium:calmodulin dependent 3',5' cyclic	0.0071	0.1751	0.2992
Plasmodium falciparum	plasmepsin I	0.0059	0.1398	1
Plasmodium vivax	aspartyl proteinase, putative	0.0014	0.0045	0.0255
Onchocerca volvulus		0.0014	0.0045	0.0206
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0326	0.0557
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0023	0.0326	0.0557
Brugia malayi	Pepsin A precursor	0.0014	0.0045	0.0076
Wolbachia endosymbiont of Brugia malayi	4'-phosphopantetheinyl transferase	0.0024	0.0341	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0326	0.0557
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0045	0.0076
Plasmodium vivax	aspartyl proteinase, putative	0.0059	0.1398	0.7984
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0023	0.0326	0.0557
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0023	0.0326	0.0557
Trypanosoma brucei	cAMP phosphodiesterase A, putative	0.0071	0.1751	1
Onchocerca volvulus		0.0023	0.0326	0.1504
Schistosoma mansoni	acetylcholinesterase	0.0023	0.0326	0.0557
Mycobacterium tuberculosis	holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie	0.0024	0.0341	0.0726
Leishmania major	phosphopantetheinyl transferase-like protein	0.0024	0.0341	0.1946
Plasmodium vivax	holo-[acyl-carrier-protein] synthase, putative	0.0024	0.0341	0.1946
Echinococcus multilocularis	acetylcholinesterase	0.0138	0.3771	0.6444
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.485	0.8289
Mycobacterium ulcerans	4'-phosphopantetheinyl transferase	0.0024	0.0341	0.0033
Echinococcus multilocularis	calcium:calmodulin dependent 3',5' cyclic	0.0207	0.5852	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0059	0.1398	0.2389
Onchocerca volvulus		0.0023	0.0326	0.1504
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0059	0.1398	0.2389
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0326	0.0557
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0023	0.0326	0.0695
Echinococcus multilocularis	acetylcholinesterase	0.0138	0.3771	0.6444
Plasmodium falciparum	plasmepsin VII	0.0014	0.0045	0.032
Loa Loa (eye worm)	hypothetical protein	0.0138	0.3771	0.6444
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0023	0.0326	0.0695
Brugia malayi	Carboxylesterase family protein	0.0023	0.0326	0.0557
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0085	0.2168	0.3705
Onchocerca volvulus		0.0085	0.2168	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1398	0.2389
Brugia malayi	aspartic protease BmAsp-2, identical	0.0014	0.0045	0.0076
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0059	0.1398	0.1398
Echinococcus granulosus	carboxylesterase 5A	0.0138	0.3771	0.6444
Plasmodium falciparum	plasmepsin III	0.0014	0.0045	0.032
Brugia malayi	Carboxylesterase family protein	0.0023	0.0326	0.0557
Plasmodium falciparum	plasmepsin X	0.0014	0.0045	0.032
Echinococcus granulosus	acetylcholinesterase	0.0138	0.3771	0.6444
Plasmodium vivax	aspartyl protease, putative	0.0014	0.0045	0.0255
Trypanosoma cruzi	cAMP phosphodiesterase A, putative	0.0071	0.1751	0.5
Toxoplasma gondii	4'-phosphopantetheinyl transferase domain-containing protein	0.0024	0.0341	0.1946
Echinococcus granulosus	para nitrobenzyl esterase	0.0023	0.0326	0.0557
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0326	0.0557
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0169	0.4694	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0326	0.0557
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0023	0.0326	0.0695
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0023	0.0326	0.0557
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0085	0.2168	0.3705
Brugia malayi	hypothetical protein	0.0014	0.0045	0.0076
Leishmania major	cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100	0.0071	0.1751	1
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0014	0.0045	0.0255
Brugia malayi	hypothetical protein	0.0014	0.0045	0.0076
Plasmodium vivax	plasmepsin V, putative	0.0014	0.0045	0.0255
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0045	0.0076
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0045	0.0076
Loa Loa (eye worm)	carboxylesterase	0.0023	0.0326	0.0557
Entamoeba histolytica	hypothetical protein	0.0024	0.0341	0.0341
Echinococcus granulosus	BC026374 protein S09 family	0.0023	0.0326	0.0557
Plasmodium falciparum	plasmepsin IX	0.0014	0.0045	0.032
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0014	0.0045	0.0076
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0071	0.1751	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0045	0.0076
Toxoplasma gondii	aspartyl protease ASP1	0.0059	0.1398	0.7984
Loa Loa (eye worm)	acetylcholinesterase 1	0.0138	0.3771	0.6444
Onchocerca volvulus		0.0014	0.0045	0.0206
Plasmodium falciparum	plasmepsin IV	0.0059	0.1398	1
Plasmodium falciparum	plasmepsin VIII, putative	0.0014	0.0045	0.032
Schistosoma mansoni	memapsin-2 (A01 family)	0.0014	0.0045	0.0076
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0014	0.0045	0.0076
Brugia malayi	aspartic protease BmAsp-1, identical	0.0014	0.0045	0.0076
Plasmodium vivax	aspartyl protease, putative	0.0014	0.0045	0.0255
Schistosoma mansoni	calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase	0.0207	0.5852	1
Echinococcus granulosus	acetylcholinesterase	0.0138	0.3771	0.6444
Trypanosoma cruzi	cAMP phosphodiesterase A, putative	0.0071	0.1751	0.5
Loa Loa (eye worm)	carboxylesterase	0.0138	0.3771	0.6444
Echinococcus granulosus	L aminoadipate semialdehyde	0.0085	0.2168	0.3705
Loa Loa (eye worm)	aspartyl protease 6	0.0014	0.0045	0.0076
Loa Loa (eye worm)	carboxylesterase	0.0023	0.0326	0.0557
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0085	0.2168	0.3705
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0138	0.3771	0.6444
Brugia malayi	Carboxylesterase family protein	0.0138	0.3771	0.6444
Brugia malayi	Carboxylesterase family protein	0.0023	0.0326	0.0557
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0326	0.0557
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.485	0.8289
Plasmodium falciparum	plasmepsin VI	0.0059	0.1398	1
Mycobacterium ulcerans	phosphopantetheinyl transferase, PptII	0.0024	0.0341	0.0033
Echinococcus multilocularis	para nitrobenzyl esterase	0.0023	0.0326	0.0557
Echinococcus multilocularis	neuroligin	0.0023	0.0326	0.0557
Toxoplasma gondii	aspartyl protease	0.0014	0.0045	0.0255
Echinococcus granulosus	calcium:calmodulin dependent 3'5' cyclic	0.0071	0.1751	0.2992
Loa Loa (eye worm)	hypothetical protein	0.0138	0.3771	0.6444
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0071	0.1751	1
Loa Loa (eye worm)	PDE1B protein	0.0207	0.5852	1
Brugia malayi	Carboxylesterase family protein	0.0138	0.3771	0.6444
Plasmodium vivax	3',5'-cyclic nucleotide phosphodiesterase, putative	0.0071	0.1751	1
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0059	0.1398	0.2389
Plasmodium vivax	aspartyl protease, putative	0.0014	0.0045	0.0255
Toxoplasma gondii	aspartyl protease ASP3	0.0014	0.0045	0.0255
Onchocerca volvulus		0.0023	0.0326	0.1504
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0045	0.0076
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0024	0.0341	1
Brugia malayi	hypothetical protein	0.0023	0.0326	0.0557
Toxoplasma gondii	4'-phosphopantetheinyl transferase superfamily protein	0.0024	0.0341	0.1946
Brugia malayi	Carboxylesterase family protein	0.0023	0.0326	0.0557
Loa Loa (eye worm)	hypothetical protein	0.0085	0.2168	0.3705
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0045	0.0076
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0045	0.0076
Plasmodium falciparum	plasmepsin V	0.0014	0.0045	0.032
Plasmodium vivax	plasmepsin IV, putative	0.0059	0.1398	0.7984
Echinococcus multilocularis	carboxylesterase 5A	0.0138	0.3771	0.6444
Schistosoma mansoni	gliotactin	0.0023	0.0326	0.0557
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0045	0.0076
Plasmodium falciparum	holo-[acyl-carrier-protein] synthase, putative	0.0024	0.0341	0.2438
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0023	0.0326	0.0326
Echinococcus granulosus	neuroligin	0.0023	0.0326	0.0557
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0045	0.0076
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative	0.0207	0.5852	1

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: CHEMBL3635029

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 1941842