TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 452.612 | Formula: C25H32N4O2S
H donors: 1 H acceptors: 2 LogP: 4.59 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1c(C)cccc1C)CN1CCN(CC1)CCCOc1ccc2c(c1)nc(s2)C
InChi: 1S/C25H32N4O2S/c1-18-6-4-7-19(2)25(18)27-24(30)17-29-13-11-28(12-14-29)10-5-15-31-21-8-9-23-22(16-21)26-20(3)32-23/h4,6-9,16H,5,10-15,17H2,1-3H3,(H,27,30)
InChiKey: FHSBFZVDCLCKIX-UHFFFAOYSA-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

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
Brugia malayi	PAN domain containing protein	0.007	0.0035	0.0104
Onchocerca volvulus		0.0185	0.1609	0.6482
Schistosoma mansoni	hypothetical protein	0.0167	0.1364	0.4226
Loa Loa (eye worm)	hypothetical protein	0.012	0.073	0.2159
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0425	0.1256
Schistosoma mansoni	integrin beta subunit	0.0185	0.1614	0.5001
Echinococcus granulosus	geminin	0.0167	0.1364	0.4185
Loa Loa (eye worm)	hypothetical protein	0.007	0.0035	0.0104
Trypanosoma cruzi	hypothetical protein, conserved	0.0247	0.2463	0.5
Loa Loa (eye worm)	hypothetical protein	0.007	0.0035	0.0104
Onchocerca volvulus		0.024	0.2374	0.9634
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0098	0.0425	0.1256
Schistosoma mansoni	integrin alpha-ps	0.0069	0.0023	0.0072
Brugia malayi	PAN domain containing protein	0.007	0.0035	0.0104
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0303	0.3227	0.9544
Loa Loa (eye worm)	PAN domain-containing protein	0.007	0.0035	0.0104
Brugia malayi	Integrin beta pat-3 precursor	0.0314	0.3381	1
Toxoplasma gondii	kringle domain-containing protein	0.0247	0.2463	0.3066
Echinococcus multilocularis	tissue type plasminogen activator	0.0247	0.2463	0.2445
Loa Loa (eye worm)	PAN domain-containing protein	0.007	0.0035	0.0104
Loa Loa (eye worm)	PAN domain-containing protein	0.007	0.0035	0.0104
Echinococcus multilocularis	snurportin 1	0.0303	0.3227	0.3211
Loa Loa (eye worm)	hypothetical protein	0.0247	0.2463	0.7283
Loa Loa (eye worm)	hypothetical protein	0.007	0.0035	0.0104
Echinococcus granulosus	tissue type plasminogen activator	0.0247	0.2463	0.7614
Brugia malayi	PAN domain containing protein	0.007	0.0035	0.0104
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0098	0.0425	0.1256
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.024	0.2374	0.7356
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0247	0.2463	0.5
Brugia malayi	Kringle domain containing protein	0.0247	0.2463	0.7283
Brugia malayi	PAN domain containing protein	0.007	0.0035	0.0104
Loa Loa (eye worm)	integrin alpha pat-2	0.0236	0.2318	0.6855
Echinococcus multilocularis	integrin alpha 3	0.0118	0.0691	0.067
Loa Loa (eye worm)	hypothetical protein	0.024	0.2374	0.702
Echinococcus granulosus	snurportin 1	0.0303	0.3227	1
Brugia malayi	PAN domain containing protein	0.007	0.0035	0.0104
Leishmania major	hypothetical protein, conserved	0.0247	0.2463	0.5
Echinococcus multilocularis	geminin	0.0167	0.1364	0.1344
Schistosoma mansoni	hypothetical protein	0.0167	0.1364	0.4226
Brugia malayi	MH2 domain containing protein	0.0117	0.069	0.204
Plasmodium falciparum	cysteine repeat modular protein 1	0.0247	0.2463	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.024	0.2374	0.7356
Loa Loa (eye worm)	MH2 domain-containing protein	0.0117	0.069	0.204
Echinococcus granulosus	integrin beta 2	0.0233	0.2267	0.7003
Echinococcus multilocularis	integrin beta 2	0.0233	0.2267	0.2249
Onchocerca volvulus		0.0247	0.2463	1
Brugia malayi	PAN domain containing protein	0.007	0.0035	0.0104
Echinococcus granulosus	integrin alpha 3	0.0118	0.0691	0.2085
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.0116	0.067	0.1981
Loa Loa (eye worm)	hypothetical protein	0.007	0.0035	0.0104
Schistosoma mansoni	hypothetical protein	0.0303	0.3227	1
Schistosoma mansoni	integrin alpha	0.0153	0.1181	0.366
Loa Loa (eye worm)	hypothetical protein	0.0116	0.067	0.1981
Loa Loa (eye worm)	hypothetical protein	0.024	0.2374	0.702
Schistosoma mansoni	hypothetical protein	0.0247	0.2463	0.7632
Loa Loa (eye worm)	transcription factor SMAD2	0.0117	0.069	0.204
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0098	0.0425	0.1256
Brugia malayi	PAN domain containing protein	0.007	0.0035	0.0104
Loa Loa (eye worm)	hypothetical protein	0.007	0.0035	0.0104
Loa Loa (eye worm)	hypothetical protein	0.007	0.0035	0.0104
Toxoplasma gondii	PAN domain-containing protein	0.0648	0.7951	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.024	0.071
Loa Loa (eye worm)	hypothetical protein	0.007	0.0035	0.0104
Brugia malayi	Integrin alpha pat-2 precursor	0.0153	0.1181	0.3493
Brugia malayi	PAN domain containing protein	0.007	0.0035	0.0104
Toxoplasma gondii	PAN domain-containing protein	0.0648	0.7951	1
Brugia malayi	Protein kinase domain containing protein	0.0247	0.2463	0.7283
Loa Loa (eye worm)	integrin beta-2	0.0314	0.3381	1
Loa Loa (eye worm)	PAN domain-containing protein	0.007	0.0035	0.0104
Brugia malayi	Trypsin family protein	0.024	0.2374	0.702
Brugia malayi	PAN domain containing protein	0.007	0.0035	0.0104
Loa Loa (eye worm)	PAN domain-containing protein	0.007	0.0035	0.0104
Loa Loa (eye worm)	TK/ROR protein kinase	0.0247	0.2463	0.7283
Brugia malayi	PAN domain containing protein	0.007	0.0035	0.0104
Brugia malayi	RNA, U transporter 1	0.0081	0.0186	0.0551

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 38 %	Inhibition of 1-14[C]-palmitoyl-CoA oxidation in rat heart mitochondria at 100 microM concentration	ChEMBL.	15013004
Remaining (functional)	< 30 %	Amount of parent compound remaining after incubation with human liver microsomes for 30 min.	ChEMBL.	15013004
Remaining (functional)	< 30 %	Amount of parent compound remaining after incubation with human liver microsomes for 30 min.	ChEMBL.	15013004

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: CHEMBL173063

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 305229