TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 314.488 | Formula: C19H26N2S
H donors: 0 H acceptors: 1 LogP: 4.92 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Cc1nsc(c1)C(c1ccc(cc1)C(C)C)N1CCCCC1
InChi: 1S/C19H26N2S/c1-14(2)16-7-9-17(10-8-16)19(18-13-15(3)20-22-18)21-11-5-4-6-12-21/h7-10,13-14,19H,4-6,11-12H2,1-3H3
InChiKey: KAEJYMVVZJKPID-UHFFFAOYSA-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	GPCR, family 2	0.0077	0.0814	0.1112
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0106	0.1238	0.169
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.0266	0.3619	0.5968
Echinococcus multilocularis	integrin alpha ps	0.0067	0.0657	0.0897
Loa Loa (eye worm)	lethal(1)discs large-1 tumor suppressor	0.0046	0.0343	0.0343
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0125	0.1521	0.4325
Mycobacterium ulcerans	ribonucleotide-diphosphate reductase subunit alpha	0.0259	0.3517	0.9685
Entamoeba histolytica	hypothetical protein	0.0106	0.1238	0.5
Mycobacterium leprae	RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN)	0.0259	0.3517	1
Brugia malayi	CHE-14 protein	0.011	0.1294	0.1294
Entamoeba histolytica	hypothetical protein	0.0106	0.1238	0.5
Echinococcus granulosus	Protein patched homolog 1	0.011	0.1294	0.1768
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0142	0.0142
Echinococcus granulosus	integrin alpha 3	0.0114	0.136	0.1858
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0182	0.0182
Loa Loa (eye worm)	hypothetical protein	0.0113	0.1338	0.1338
Brugia malayi	hypothetical protein	0.0106	0.1237	0.1237
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0077	0.0814	0.0814
Leishmania major	ribonucleoside-diphosphate reductase large chain, putative	0.0308	0.4233	1
Schistosoma mansoni	integrin beta subunit	0.041	0.5752	0.9628
Trypanosoma brucei	ribonucleoside-diphosphate reductase large chain	0.0308	0.4233	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.011	0.1294	0.1768
Onchocerca volvulus	Putative replication factor A 73 kDa subunit	0.0031	0.0121	1
Schistosoma mansoni	hypothetical protein	0.0167	0.2146	0.3439
Entamoeba histolytica	hypothetical protein	0.0106	0.1238	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0106	0.1238	0.1881
Schistosoma mansoni	cell polarity protein	0.0048	0.0383	0.0414
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.0266	0.3619	0.4943
Echinococcus granulosus	kelch ECH associated protein 1 like	0.0279	0.3802	0.5193
Loa Loa (eye worm)	replication factor A 73 kDa subunit	0.0034	0.0174	0.0174
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0244	0.3293	0.3293
Echinococcus multilocularis	Niemann Pick C1 protein	0.011	0.1294	0.1768
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0077	0.0814	0.1112
Brugia malayi	latrophilin 2 splice variant baaae	0.0167	0.2146	0.2146
Echinococcus multilocularis	integrin alpha 3	0.0114	0.136	0.1858
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein)	0.0259	0.3517	1
Schistosoma mansoni	ribonucleoside-diphosphate reductase alpha subunit	0.0308	0.4233	0.7022
Echinococcus granulosus	kelch ECH associated protein 1	0.0279	0.3802	0.5193
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0106	0.1238	0.169
Loa Loa (eye worm)	integrin alpha pat-2	0.0229	0.3071	0.3071
Echinococcus multilocularis	integrin alpha ps	0.0067	0.0657	0.0897
Schistosoma mansoni	hypothetical protein	0.0077	0.0814	0.1154
Schistosoma mansoni	memapsin-2 (A01 family)	0.0424	0.5969	1
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0266	0.3619	0.8186
Echinococcus granulosus	replication protein A 70 kDa DNA binding	0.0034	0.0174	0.0238
Toxoplasma gondii	ribonucleoside-diphosphate reductase large chain	0.0308	0.4233	1
Brugia malayi	hypothetical protein	0.0106	0.1238	0.1238
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0125	0.1521	0.4325
Echinococcus multilocularis	kelch ECH associated protein 1	0.0279	0.3802	0.5193
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0885	0.0885
Echinococcus granulosus	integrin alpha ps	0.0067	0.0657	0.0897
Schistosoma mansoni	hypothetical protein	0.0106	0.1238	0.1881
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0814	0.0814
Chlamydia trachomatis	ribonucleoside-diphosphate reductase subunit alpha	0.0308	0.4233	1
Loa Loa (eye worm)	hypothetical protein	0.0117	0.1401	0.1401
Loa Loa (eye worm)	hypothetical protein	0.0266	0.3619	0.3619
Echinococcus granulosus	kelch ECH associated protein 1 like	0.0279	0.3802	0.5193
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.0113	0.1338	0.1338
Loa Loa (eye worm)	integrin beta-2	0.0696	1	1
Trichomonas vaginalis	replication factor A 1, rfa1, putative	0.0034	0.0174	0.0496
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.0106	0.1237	0.1237
Schistosoma mansoni	hypothetical protein	0.0077	0.0814	0.1154
Loa Loa (eye worm)	guanylate kinase	0.004	0.026	0.026
Loa Loa (eye worm)	hypothetical protein	0.0244	0.3293	0.3293
Giardia lamblia	3-hydroxy-3-methylglutaryl-coenzyme A reductase	0.0125	0.1521	1
Echinococcus multilocularis	integrin alpha ps	0.0032	0.0142	0.0193
Trypanosoma cruzi	ribonucleoside-diphosphate reductase large chain, putative	0.0308	0.4233	1
Trichomonas vaginalis	replication factor A 1, rfa1, putative	0.0034	0.0174	0.0496
Echinococcus multilocularis	protein dispatched 1	0.011	0.1294	0.1768
Schistosoma mansoni	integrin alpha-ps	0.0035	0.0182	0.007
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0077	0.0814	0.0814
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.011	0.1294	0.1978
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.011	0.1294	0.1294
Trichomonas vaginalis	replication factor A 1, rfa1, putative	0.0032	0.0149	0.0425
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.0266	0.3619	0.8186
Brugia malayi	Integrin alpha pat-2 precursor	0.0149	0.1876	0.1876
Schistosoma mansoni	hypothetical protein	0.0279	0.3814	0.6302
Brugia malayi	Hydroxymethylglutaryl-coenzyme A reductase family protein	0.0266	0.3619	0.3619
Trichomonas vaginalis	conserved hypothetical protein	0.011	0.1294	0.3679
Entamoeba histolytica	hypothetical protein	0.0106	0.1238	0.5
Echinococcus granulosus	sterol regulatory element binding protein	0.011	0.1294	0.1768
Mycobacterium tuberculosis	Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase)	0.0093	0.1051	0.2132
Echinococcus granulosus	Niemann Pick C1 protein	0.011	0.1294	0.1768
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0077	0.0814	0.1112
Echinococcus multilocularis	kelch ECH associated protein 1	0.0279	0.3802	0.5193
Loa Loa (eye worm)	ribonucleoside-diphosphate reductase large subunit	0.0308	0.4233	0.4233
Echinococcus granulosus	integrin alpha ps	0.0032	0.0142	0.0193
Schistosoma mansoni	integrin alpha-ps	0.0067	0.0657	0.0885
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0244	0.3293	0.3293
Schistosoma mansoni	hypothetical protein	0.0077	0.0814	0.1154
Schistosoma mansoni	integrin alpha	0.0149	0.1876	0.2976
Echinococcus multilocularis	disks large 3	0.0048	0.0383	0.0523
Echinococcus granulosus	ribonucleoside diphosphate reductase large	0.0308	0.4233	0.5782
Treponema pallidum	ribonucleotide-diphosphate reductase subunit alpha	0.0308	0.4233	0.5
Echinococcus multilocularis	ribonucleoside diphosphate reductase large	0.0308	0.4233	0.5782
Echinococcus granulosus	integrin beta 2	0.0516	0.7322	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0077	0.0814	0.1112
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0077	0.0814	0.1112
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0125	0.1521	0.4325
Schistosoma mansoni	replication factor A 1 rfa1	0.0034	0.0174	0.0056
Brugia malayi	Kelch motif family protein	0.0106	0.1237	0.1237
Brugia malayi	Guanylate kinase family protein	0.0053	0.0456	0.0456
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.0266	0.3619	0.4943
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.0266	0.3619	1
Brugia malayi	replication factor A 73 kDa subunit	0.0034	0.0174	0.0174
Schistosoma mansoni	hypothetical protein	0.0077	0.0814	0.1154
Loa Loa (eye worm)	hypothetical protein	0.0106	0.1237	0.1237
Brugia malayi	ribonucleoside-diphosphate reductase large chain, putative	0.0308	0.4233	0.4233
Loa Loa (eye worm)	hypothetical protein	0.011	0.1294	0.1294
Schistosoma mansoni	patched 1	0.011	0.1294	0.1978
Wolbachia endosymbiont of Brugia malayi	ribonucleotide-diphosphate reductase subunit alpha	0.0259	0.3517	0.5
Echinococcus multilocularis	integrin beta 2	0.0516	0.7322	1
Loa Loa (eye worm)	hypothetical protein	0.0167	0.2146	0.2146
Trichomonas vaginalis	ribonucleoside-diphosphate reductase alpha chain, putative	0.0259	0.3517	1
Echinococcus granulosus	disks large 3	0.0048	0.0383	0.0523
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0244	0.3293	0.3293
Brugia malayi	Latrophilin receptor protein 2	0.0077	0.0814	0.0814
Plasmodium vivax	ribonucleoside-diphosphate reductase large chain, putative	0.0308	0.4233	0.5
Echinococcus multilocularis	replication protein A 70 kDa DNA binding	0.0034	0.0174	0.0238
Echinococcus multilocularis	Kelch repeat type 1	0.0279	0.3814	0.5209
Plasmodium falciparum	ribonucleoside-diphosphate reductase large subunit, putative	0.0308	0.4233	0.5
Echinococcus granulosus	GPCR family 2	0.0077	0.0814	0.1112
Echinococcus multilocularis	protein patched	0.011	0.1294	0.1768

Activities

Activity type	Activity value	Assay description	Source	Reference
Reduction (functional)	= 1 %	Hypolipidemic activity was measured as reduction in rat serum triglyceride after oral administration in male Wistar rats at 100 mg / (kg day)	ChEMBL.	6148419
Reduction (functional)	= 16 %	Hypolipidemic activity was measured as reduction in rat serum cholesterol after oral administration in male Wistar rats at 100 mg / (kg day)	ChEMBL.	6148419

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: CHEMBL22748

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 27029