TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 680.19 | Formula: C28H50ClN7O10
H donors: 9 H acceptors: 10 LogP: -3.36 Rotable bonds: 27
Rule of 5 violations (Lipinski): 3
SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)C(=O)NCCC(=O)O)C)C)[C@H](O)C)[C@H](CC)C)NC(=O)C.Cl
InChi: 1S/C28H49N7O10.ClH/c1-7-14(2)21(34-25(42)19(33-18(6)37)10-8-9-12-29)26(43)35-22(17(5)36)27(44)32-16(4)24(41)31-15(3)23(40)28(45)30-13-11-20(38)39;/h14-17,19,21-22,36H,7-13,29H2,1-6H3,(H,30,45)(H,31,41)(H,32,44)(H,33,37)(H,34,42)(H,35,43)(H,38,39);1H/t14-,15?,16-,17+,19-,21-,22-;/m0./s1
InChiKey: WJEHXKPQAJMJEX-ZMMNVTBHSA-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

Species	Target name	Source	Bibliographic reference
Plasmodium falciparum	Subtilisin-like serine protease	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Babesia bovis	subtilisin-like protein, putative	Get druggable targets OG5_138369	All targets in OG5_138369
Toxoplasma gondii	subtilisin SUB1	Get druggable targets OG5_138369	All targets in OG5_138369
Neospora caninum	hypothetical protein	Get druggable targets OG5_138369	All targets in OG5_138369
Plasmodium vivax	subtilisin-like protease 1	Get druggable targets OG5_138369	All targets in OG5_138369
Plasmodium berghei	subtilisin-like protease 1	Get druggable targets OG5_138369	All targets in OG5_138369
Plasmodium knowlesi	subtilisin-like protease 1, putative	Get druggable targets OG5_138369	All targets in OG5_138369
Cryptosporidium hominis	subtilisin-like serine protease	Get druggable targets OG5_138369	All targets in OG5_138369
Plasmodium falciparum	subtilisin-like protease 1	Get druggable targets OG5_138369	All targets in OG5_138369
Plasmodium yoelii	PfSUB-1	Get druggable targets OG5_138369	All targets in OG5_138369

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
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0743	0.1349
Brugia malayi	celfurPC protein	0.0015	0.023	0.0417
Schistosoma mansoni	furin-1 (S08 family)	0.0015	0.023	0.0417
Mycobacterium tuberculosis	Probable membrane-anchored mycosin MycP3 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-3)	0.0015	0.023	0.1018
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0037	0.1278	0.2318
Brugia malayi	Hypothetical subtilase-type proteinase F21H12.6 in chromosome II	0.0015	0.023	0.0417
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0037	0.1278	0.2318
Toxoplasma gondii	subtilisin SUB2	0.0015	0.023	0.023
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.0015	0.023	0.0417
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0037	0.1278	1
Toxoplasma gondii	subtilisin SUB8	0.0015	0.023	0.023
Brugia malayi	RAS-like GTP-binding protein RhoA	0.0124	0.5512	1
Trypanosoma brucei	subtilisin peptidase	0.0015	0.023	0.18
Mycobacterium leprae	PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3)	0.0015	0.023	1
Echinococcus granulosus	furin	0.0015	0.023	0.0417
Schistosoma mansoni	site-1 peptidase (S08 family)	0.0015	0.023	0.0417
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0057	0.226	1
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.0015	0.023	0.0417
Brugia malayi	RAS-like GTP-binding protein RhoA	0.0124	0.5512	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.023	0.0417
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0037	0.1278	0.2318
Toxoplasma gondii	subtilisin SUB4	0.0015	0.023	0.023
Mycobacterium tuberculosis	Probable alanine and proline rich membrane-anchored mycosin MycP2 (serine protease) (subtilisin-like protease) (subtilase-like)	0.0015	0.023	0.1018
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0037	0.1278	1
Toxoplasma gondii	subtilisin SUB9	0.0015	0.023	0.023
Mycobacterium ulcerans	membrane-anchored serine protease (mycosin), MycP4	0.0015	0.023	0.1018
Loa Loa (eye worm)	endoprotease bli-4	0.0015	0.023	0.0417
Loa Loa (eye worm)	proprotein convertase 2	0.0015	0.023	0.0417
Schistosoma mansoni	Rho2 GTPase	0.0124	0.5512	1
Mycobacterium ulcerans	proline rich membrane-anchored mycosin MycP5	0.0015	0.023	0.1018
Echinococcus multilocularis	transforming protein RhoA	0.0124	0.5512	1
Brugia malayi	endoprotease bli-4 precursor	0.0015	0.023	0.0417
Toxoplasma gondii	subtilisin SUB7	0.0015	0.023	0.023
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0053	0.2074	0.3763
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0057	0.226	0.41
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0057	0.226	1
Trichomonas vaginalis	conserved hypothetical protein	0.0037	0.1278	0.1984
Brugia malayi	neuroendocrine convertase 1 precursor	0.0015	0.023	0.0417
Echinococcus multilocularis	neuroendocrine convertase 2	0.0015	0.023	0.0417
Mycobacterium tuberculosis	Probable membrane-anchored mycosin MycP4 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-4)	0.0015	0.023	0.1018
Trypanosoma brucei	cytochrome P450, putative	0.0036	0.1247	0.9758
Echinococcus multilocularis	ubiquitin specific protease 41	0.0037	0.1278	0.2318
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0037	0.1278	0.2318
Toxoplasma gondii	subtilisin SUB1	0.0217	1	1
Toxoplasma gondii	subtilisin SUB11	0.0015	0.023	0.023
Mycobacterium leprae	Possible secreted protease	0.0015	0.023	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0057	0.226	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0036	0.1247	0.2262
Schistosoma mansoni	site-1 peptidase (S08 family)	0.0015	0.023	0.0417
Trypanosoma cruzi	subtilisin peptidase	0.0015	0.023	0.18
Loa Loa (eye worm)	hypothetical protein	0.0124	0.5512	1
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0057	0.226	0.41
Brugia malayi	Cytochrome P450 family protein	0.0036	0.1247	0.2262
Echinococcus multilocularis		0.0015	0.023	0.0417
Echinococcus granulosus	peptidase s8 s53 subtilisin kexin sedolisin	0.0015	0.023	0.0417
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.0015	0.023	0.18
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0015	0.023	0.0417
Brugia malayi	proprotein convertase 2	0.0015	0.023	0.0417
Onchocerca volvulus		0.0124	0.5512	1
Echinococcus multilocularis	transforming protein RhoA	0.0124	0.5512	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1278	0.2318
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0036	0.1247	0.5518
Brugia malayi	Subtilase family protein	0.0015	0.023	0.0417
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0037	0.1278	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0057	0.226	1
Echinococcus granulosus	Furin 1	0.0015	0.023	0.0417
Trypanosoma cruzi	serine peptidase, clan SB, family S8-like protein	0.0015	0.023	0.18
Leishmania major	cytochrome p450-like protein	0.0036	0.1247	0.5518
Loa Loa (eye worm)	hypothetical protein	0.0015	0.023	0.0417
Loa Loa (eye worm)	cytochrome P450 family protein	0.0036	0.1247	0.2262
Toxoplasma gondii	subtilisin SUB10	0.0015	0.023	0.023
Mycobacterium leprae	PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5)	0.0015	0.023	1
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0037	0.1278	0.5
Loa Loa (eye worm)	CYP4Cod1	0.0036	0.1247	0.2262
Toxoplasma gondii	subtilisin SUB5	0.0015	0.023	0.023
Schistosoma mansoni	gtpase_rho	0.0124	0.5512	1
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.0015	0.023	0.0417
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0057	0.226	0.41
Schistosoma mansoni	tripeptidyl-peptidase II (S08 family)	0.0015	0.023	0.0417
Loa Loa (eye worm)	hypothetical protein	0.0124	0.5512	1
Trypanosoma cruzi	cytochrome P450, putative	0.0036	0.1247	0.9758
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0037	0.1278	0.2318
Toxoplasma gondii	subtilisin SUB12	0.0015	0.023	0.023
Echinococcus granulosus	transforming protein RhoA	0.0124	0.5512	1
Trichomonas vaginalis	rho3, putative	0.0124	0.5512	1
Echinococcus granulosus	membrane bound transcription factor site 1	0.0015	0.023	0.0417
Brugia malayi	RAS-like GTP-binding protein RhoA	0.0124	0.5512	1
Trypanosoma cruzi	cytochrome P450, putative	0.0036	0.1247	0.9758
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0015	0.023	0.0417
Echinococcus multilocularis	Peptidase S8 S53, subtilisin kexin sedolisin	0.0015	0.023	0.0417
Entamoeba histolytica	Rho family GTPase	0.0124	0.5512	1
Echinococcus multilocularis	membrane bound transcription factor site 1	0.0015	0.023	0.0417
Plasmodium vivax	subtilisin-like protease 1	0.0217	1	1
Brugia malayi	Cytochrome P450 family protein	0.0036	0.1247	0.2262
Echinococcus granulosus	transforming protein RhoA	0.0124	0.5512	1
Toxoplasma gondii	subtilisin SUB6	0.0015	0.023	0.023
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0037	0.1278	0.2318
Brugia malayi	Membrane-bound transcription factor site-1 protease precursor	0.0015	0.023	0.0417
Leishmania major	subtilisin-like serine peptidase	0.0015	0.023	0.1018
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0037	0.1278	0.1984
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0057	0.226	0.41
Loa Loa (eye worm)	guanine nucleotide regulatory protein	0.0124	0.5512	1
Mycobacterium tuberculosis	Probable proline rich membrane-anchored mycosin MycP5 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-5)	0.0015	0.023	0.1018
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0037	0.1278	0.1984
Mycobacterium ulcerans	membrane-anchored mycosin MycP3	0.0015	0.023	0.1018
Echinococcus multilocularis	Furin 1	0.0015	0.023	0.0417
Loa Loa (eye worm)	subtilase	0.0015	0.023	0.0417
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0037	0.1278	0.5654
Echinococcus granulosus	neuroendocrine convertase 2	0.0015	0.023	0.0417
Trypanosoma brucei	serine peptidase, clan SB, family S8-like protein	0.0015	0.023	0.18
Loa Loa (eye worm)	guanine nucleotide regulatory protein	0.0124	0.5512	1
Echinococcus granulosus	ubiquitin specific protease 41	0.0037	0.1278	0.2318
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0037	0.1278	0.2318
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.0015	0.023	0.18

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1 uM	Inhibition of Plasmodium falciparum SUB1	ChEMBL.	25129616

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: CHEMBL3325858

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 926579