TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 942.129 | Formula: C46H67N7O12S
H donors: 10 H acceptors: 12 LogP: 2.93 Rotable bonds: 36
Rule of 5 violations (Lipinski): 4
SMILES: CSCC[C@@H](C(=O)NC(C(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCC(=O)O)C)Cc1ccccc1)O)CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)C
InChi: 1S/C46H67N7O12S/c1-26(2)22-34(52-43(61)33(20-21-66-7)51-45(63)40(27(3)4)48-29(6)54)37(55)25-38(56)49-35(23-30-14-10-8-11-15-30)44(62)47-28(5)41(59)50-32(18-19-39(57)58)42(60)53-36(46(64)65)24-31-16-12-9-13-17-31/h8-17,26-28,32-37,40,55H,18-25H2,1-7H3,(H,47,62)(H,48,54)(H,49,56)(H,50,59)(H,51,63)(H,52,61)(H,53,60)(H,57,58)(H,64,65)/t28-,32-,33-,34?,35-,36-,37?,40-/m0/s1
InChiKey: KNEVGEUAYGVXMT-FMBDCQCDSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	beta-site APP-cleaving enzyme 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K07747 beta-site APP-cleaving enzyme 2 (memapsin 1) [EC3.4.23.45], putative	Get druggable targets OG5_135830	All targets in OG5_135830
Schistosoma mansoni	memapsin-2 (A01 family)	Get druggable targets OG5_135830	All targets in OG5_135830

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	plasmepsin VII	beta-site APP-cleaving enzyme 1	401 aa	352 aa	21.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0546	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0048	0.0505	0.5239
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0036	0.0278	0.0237
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.005	0.0546	0.7415
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0046	0.0467	0.1459
Brugia malayi	Hint module family protein	0.015	0.2429	0.2933
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0505	0.061
Entamoeba histolytica	acyl-coA synthetase, putative	0.0048	0.0505	0.5
Loa Loa (eye worm)	thioredoxin reductase	0.0046	0.0467	0.0564
Brugia malayi	Latrophilin receptor protein 2	0.0031	0.0188	0.0227
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0098	0.1446	0.1746
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0116	0.179	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0046	0.0467	0.8336
Plasmodium vivax	acyl-CoA synthetase, putative	0.0036	0.0278	0.5946
Schistosoma mansoni	hypothetical protein	0.0094	0.1375	0.1458
Plasmodium falciparum	thioredoxin reductase	0.0046	0.0467	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.0712	1
Echinococcus granulosus	GPCR family 2	0.0031	0.0188	0.0188
Brugia malayi	Hint module family protein	0.015	0.2429	0.2933
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0048	0.0505	0.1705
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0278	0.0335
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0048	0.0505	0.5239
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0098	0.1446	0.1746
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.005	0.0546	0.066
Leishmania major	4-coumarate:coa ligase-like protein	0.0048	0.0505	0.6775
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0712	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0278	0.0335
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0031	0.0188	0.0188
Schistosoma mansoni	hypothetical protein	0.0031	0.0188	0.0199
Brugia malayi	glutathione reductase	0.0046	0.0467	0.0564
Loa Loa (eye worm)	hypothetical protein	0.015	0.2429	0.2933
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0071	0.0085
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0036	0.0278	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0048	0.0505	0.6775
Brugia malayi	Thioredoxin reductase	0.0046	0.0467	0.0564
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0048	0.0505	0.5
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.0712	0.0712
Brugia malayi	AMP-binding enzyme family protein	0.0048	0.0505	0.061
Schistosoma mansoni	cellular tumor antigen P53	0.0057	0.0673	0.0713
Echinococcus granulosus	mitogen activated protein kinase	0.005	0.0546	0.0546
Mycobacterium ulcerans	acyl-CoA synthetase	0.0048	0.0505	0.5239
Plasmodium falciparum	glutathione reductase	0.0046	0.0467	1
Onchocerca volvulus		0.0048	0.0505	0.3674
Schistosoma mansoni	hypothetical protein	0.0067	0.0864	0.0916
Echinococcus multilocularis	mitogen activated protein kinase	0.005	0.0546	0.0546
Schistosoma mansoni	hypothetical protein	0.0401	0.7177	0.761
Loa Loa (eye worm)	glutathione reductase	0.0046	0.0467	0.0564
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0046	0.0467	0.0467
Mycobacterium tuberculosis	Probable oxidoreductase	0.0116	0.179	1
Onchocerca volvulus		0.0094	0.1375	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0278	0.0335
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0116	0.179	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0071	0.1515
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0546	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0278	0.0335
Mycobacterium ulcerans	hypothetical protein	0.0048	0.0505	0.5239
Echinococcus multilocularis	mitogen activated protein kinase 3	0.005	0.0546	0.0546
Plasmodium vivax	glutathione reductase, putative	0.0046	0.0467	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0048	0.0505	0.5239
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0031	0.0188	0.0188
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0505	0.061
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.0712	0.304
Leishmania major	4-coumarate:coa ligase-like protein	0.0048	0.0505	0.6775
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0048	0.0505	0.5239
Leishmania major	trypanothione reductase	0.0046	0.0467	0.6181
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0712	0.0755
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0048	0.0505	0.1705
Plasmodium falciparum	acyl-CoA synthetase	0.0036	0.0278	0.5946
Schistosoma mansoni	survival motor neuron protein	0.0094	0.1375	0.1458
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0278	0.0335
Brugia malayi	latrophilin 2 splice variant baaae	0.0067	0.0864	0.1043
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0031	0.0188	0.0227
Echinococcus granulosus	thioredoxin glutathione reductase	0.0046	0.0467	0.0467
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0031	0.0188	0.0188
Schistosoma mansoni	hypothetical protein	0.0031	0.0188	0.0199
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.005	0.0546	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0048	0.0505	0.5239
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0546	1
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.005	0.0546	0.7672
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.005	0.0546	0.7415
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.005	0.0546	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0188	0.0227
Echinococcus granulosus	survival motor neuron protein 1	0.046	0.828	0.828
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0031	0.0188	0.0227
Brugia malayi	hypothetical protein	0.0025	0.0071	0.0085
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.0712	0.0712
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0104	0.1571	0.8584
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0104	0.1571	0.8584
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.005	0.0546	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.0712	1
Echinococcus multilocularis	hedgehog	0.0551	1	1
Echinococcus granulosus	mitogen activated protein kinase 3	0.005	0.0546	0.0546
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0104	0.1571	0.8584
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0673	0.0812
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.005	0.0546	1
Onchocerca volvulus		0.0057	0.0673	0.4893
Mycobacterium tuberculosis	Probable dehydrogenase	0.0104	0.1571	0.8584
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0546	1
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0104	0.1571	0.8293
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0098	0.1446	0.1746
Loa Loa (eye worm)	hypothetical protein	0.015	0.2429	0.2933
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0071	0.1515
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0071	0.0994
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0505	0.061
Giardia lamblia	Kinase, CMGC MAPK	0.005	0.0546	0.5
Mycobacterium tuberculosis	Probable reductase	0.0104	0.1571	0.8584
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0048	0.0505	0.5239
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0031	0.0188	0.0188
Echinococcus multilocularis	GPCR, family 2	0.0031	0.0188	0.0188
Trypanosoma brucei	trypanothione reductase	0.0046	0.0467	0.8336
Loa Loa (eye worm)	hypothetical protein	0.0098	0.1446	0.1746
Schistosoma mansoni	serine/threonine protein kinase	0.005	0.0546	0.0579
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0116	0.179	1
Toxoplasma gondii	thioredoxin reductase	0.0046	0.0467	0.6561
Echinococcus granulosus	tumor protein p63	0.0387	0.6897	0.6897
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0071	0.1515
Schistosoma mansoni	hypothetical protein	0.0031	0.0188	0.0199
Schistosoma mansoni	hypothetical protein	0.0031	0.0188	0.0199
Brugia malayi	MAP kinase sur-1	0.005	0.0546	0.066
Brugia malayi	hypothetical protein	0.046	0.828	1
Schistosoma mansoni	memapsin-2 (A01 family)	0.0521	0.9431	1
Echinococcus multilocularis	tumor protein p63	0.0387	0.6897	0.6897
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0712	1
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0104	0.1571	0.8584
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0864	0.1043
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0048	0.0505	0.5
Loa Loa (eye worm)	hypothetical protein	0.046	0.828	1
Brugia malayi	AMP-binding enzyme family protein	0.0048	0.0505	0.061
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0094	0.1375	0.166
Trypanosoma brucei	protein kinase, putative	0.005	0.0546	1
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.005	0.0546	1
Plasmodium vivax	thioredoxin reductase, putative	0.0046	0.0467	1
Brugia malayi	AMP-binding enzyme family protein	0.0048	0.0505	0.061
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0712	1
Echinococcus multilocularis	survival motor neuron protein 1	0.046	0.828	0.828
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0712	0.0755

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 15 uM	Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay	ChEMBL.	11784130
IC50 (binding)	= 15 uM	Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay	ChEMBL.	11784130

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

No external resources registered for this compound

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 146148