TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 524.63 | Formula: C24H36N4O7S
H donors: 6 H acceptors: 7 LogP: -1.08 Rotable bonds: 19
Rule of 5 violations (Lipinski): 3
SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)N)Cc1ccccc1
InChi: 1S/C24H36N4O7S/c1-14(2)20(28-21(31)16(25)9-10-19(29)30)23(33)27-18(13-15-7-5-4-6-8-15)22(32)26-17(24(34)35)11-12-36-3/h4-8,14,16-18,20H,9-13,25H2,1-3H3,(H,26,32)(H,27,33)(H,28,31)(H,29,30)(H,34,35)/t16-,17-,18-,20-/m0/s1
InChiKey: PMVIYSNELPLCIY-JPLJXNOCSA-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
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0038	0.0714	0.0714
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0426	0.2931
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.0426	0.2931
Loa Loa (eye worm)	cytochrome P450 family protein	0.0031	0.0469	0.0469
Loa Loa (eye worm)	acyl-CoA desaturase	0.0057	0.1454	0.1454
Brugia malayi	Steroid receptor seven-up type 2	0.012	0.3815	0.3815
Brugia malayi	hypothetical protein	0.002	0.0021	0.0021
Brugia malayi	acyl-CoA desaturase	0.0057	0.1454	0.1454
Brugia malayi	hypothetical protein	0.003	0.0426	0.0426
Leishmania major	cytochrome p450-like protein	0.0019	0.0002	0.0009
Schistosoma mansoni	hypothetical protein	0.0082	0.2373	1
Echinococcus multilocularis	GPCR, family 2	0.0038	0.0714	0.0714
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.012	0.3815	0.3815
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0714	0.0714
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.012	0.3802	0.3802
Brugia malayi	latrophilin 2 splice variant baaae	0.0082	0.2373	0.2373
Brugia malayi	hypothetical protein	0.0196	0.668	0.668
Loa Loa (eye worm)	cytochrome P450 family protein	0.0019	0.0002	0.0002
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0426	0.2102
Loa Loa (eye worm)	CYP4Cod1	0.0019	0.0002	0.0002
Brugia malayi	Cytochrome P450 family protein	0.0019	0.0002	0.0002
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0058	0.147	0.147
Trypanosoma cruzi	cytochrome P450, putative	0.0019	0.0002	0.0009
Trypanosoma brucei	fatty acid desaturase, putative	0.0073	0.2028	1
Trypanosoma cruzi	fatty acid desaturase, putative	0.0057	0.1454	0.7172
Brugia malayi	Cytochrome P450 family protein	0.0019	0.0002	0.0002
Trypanosoma cruzi	cytochrome P450, putative	0.0019	0.0002	0.0009
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0426	0.2102
Trypanosoma cruzi	fatty acid desaturase, putative	0.0057	0.1454	0.7172
Loa Loa (eye worm)	cytochrome P450 family protein	0.0019	0.0002	0.0002
Brugia malayi	Latrophilin receptor protein 2	0.0038	0.0714	0.0714
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.012	0.3802	0.3802
Brugia malayi	PAS domain containing protein	0.0058	0.1489	0.1489
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.0426	0.2102
Onchocerca volvulus		0.0058	0.147	0.4982
Echinococcus granulosus	GPCR family 2	0.0038	0.0714	0.0714
Mycobacterium ulcerans	putative regulatory protein	0.0043	0.0916	1
Loa Loa (eye worm)	hypothetical protein	0.0196	0.668	0.668
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0038	0.0714	0.0714
Schistosoma mansoni	hypothetical protein	0.0038	0.0714	0.3008
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0426	0.2931
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0038	0.0714	0.0714
Loa Loa (eye worm)	hypothetical protein	0.012	0.3802	0.3802
Trypanosoma cruzi	fatty acid desaturase, putative	0.0073	0.2028	1
Leishmania major	hypothetical protein, conserved	0.003	0.0426	0.2102
Brugia malayi	Calcitonin receptor-like protein seb-1	0.012	0.3802	0.3802
Loa Loa (eye worm)	hypothetical protein	0.0114	0.3599	0.3599
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0038	0.0714	0.0714
Plasmodium falciparum	stearoyl-CoA desaturase	0.0057	0.1454	1
Leishmania major	stearic acid desaturase, putative	0.0073	0.2028	1
Brugia malayi	Cytochrome P450 family protein	0.0031	0.0469	0.0469
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0038	0.0714	0.0714
Echinococcus granulosus	single minded 2	0.0043	0.0916	0.0916
Echinococcus multilocularis	survival motor neuron protein 1	0.0283	1	1
Brugia malayi	hypoxia-induced factor 1	0.018	0.6107	0.6107
Schistosoma mansoni	hypothetical protein	0.0038	0.0714	0.3008
Loa Loa (eye worm)	hypothetical protein	0.0283	1	1
Loa Loa (eye worm)	hypoxia-induced factor 1	0.018	0.6107	0.6107
Echinococcus multilocularis	transfer RNA-Lys	0.0043	0.0916	0.0916
Schistosoma mansoni	hypothetical protein	0.0038	0.0714	0.3008
Leishmania major	fatty-acid desaturase, putative	0.0073	0.2028	1
Schistosoma mansoni	aryl hydrocarbon receptor	0.0058	0.1489	0.6274
Schistosoma mansoni	survival motor neuron protein	0.0058	0.147	0.6195
Loa Loa (eye worm)	hypothetical protein	0.003	0.0426	0.0426
Echinococcus granulosus	survival motor neuron protein 1	0.0283	1	1
Trypanosoma brucei	cytochrome P450, putative	0.0019	0.0002	0.0009
Toxoplasma gondii	LsmAD domain-containing protein	0.003	0.0426	1
Schistosoma mansoni	hypothetical protein	0.0058	0.147	0.6195
Onchocerca volvulus		0.0073	0.2028	1
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0019	0	0.5
Schistosoma mansoni	hypothetical protein	0.0038	0.0714	0.3008
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0038	0.0714	0.0714
Loa Loa (eye worm)	hypothetical protein	0.0082	0.2373	0.2373
Loa Loa (eye worm)	nuclear hormone receptor	0.0113	0.3573	0.3573
Schistosoma mansoni	single-minded	0.0058	0.1489	0.6274
Onchocerca volvulus		0.0073	0.2028	1
Plasmodium vivax	stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative	0.0057	0.1454	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.012	0.3815	0.3815
Brugia malayi	bHLH-PAS transcription factor	0.0043	0.0916	0.0916

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 120000 nM	In vitro inhibitory concentration evaluated against P21ras Farnesyl transferase	ChEMBL.	No reference
IC50 (binding)	= 120000 nM	In vitro inhibitory concentration evaluated against P21ras Farnesyl transferase	ChEMBL.	No reference

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

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 290511