TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 457.63 | Formula: C28H31N3OS
H donors: 1 H acceptors: 1 LogP: 7.89 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1SC1CCCCC1)c1nc2n(c1NCc1ccccc1)cc(cc2)C
InChi: 1S/C28H31N3OS/c1-20-13-16-26-30-27(28(31(26)19-20)29-18-21-9-5-3-6-10-21)22-14-15-25(24(17-22)32-2)33-23-11-7-4-8-12-23/h3,5-6,9-10,13-17,19,23,29H,4,7-8,11-12,18H2,1-2H3
InChiKey: NPSHGPZNPHQFBK-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
Loa Loa (eye worm)	acetyltransferase	0.0141	0.3043	0.3043
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0772	0.1152
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0255	0.0255
Brugia malayi	metalloprotease disintegrin 16 with thrombospondin type I motif	0.0084	0.1391	0.1391
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0041	0.0128	1
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0141	0.3043	0.454
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.0772	0.1099
Trichomonas vaginalis	glutaminase, putative	0.0265	0.6703	1
Loa Loa (eye worm)	RNA binding protein	0.0063	0.0772	0.0772
Echinococcus granulosus	adam 17 protease	0.0197	0.4685	0.667
Loa Loa (eye worm)	angiogenesis inhibito	0.0057	0.0577	0.0577
Echinococcus granulosus	geminin	0.0164	0.3742	0.5328
Schistosoma mansoni	glutaminase	0.0265	0.6703	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0886	0.0886
Brugia malayi	Matrixin family protein	0.0076	0.1144	0.1144
Loa Loa (eye worm)	hypothetical protein	0.0115	0.229	0.229
Schistosoma mansoni	ADAMTS14 peptidase (M12 family)	0.0049	0.0362	0.0541
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0076	0.1144	0.1706
Brugia malayi	Matrixin family protein	0.0076	0.1144	0.1144
Brugia malayi	ADAMTS-like protease	0.0125	0.2583	0.2583
Brugia malayi	Matrixin family protein	0.0076	0.1144	0.1144
Brugia malayi	glutaminase DH11.1	0.0265	0.6703	0.6703
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0141	0.3043	0.4333
Echinococcus multilocularis	geminin	0.0164	0.3742	0.5328
Schistosoma mansoni	subfamily M12B unassigned peptidase (M12 family)	0.0067	0.0886	0.1321
Loa Loa (eye worm)	hypothetical protein	0.0376	0.9942	0.9942
Onchocerca volvulus		0.0237	0.5865	1
Brugia malayi	TAR-binding protein	0.0063	0.0772	0.0772
Leishmania major	ubiquitin-conjugating enzyme e2, putative	0.0037	0	0.5
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0041	0.0128	0.0182
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0041	0.0128	0.019
Brugia malayi	metalloprotease	0.0049	0.0362	0.0362
Echinococcus multilocularis	adam	0.0136	0.2892	0.4118
Brugia malayi	Hemopexin family protein	0.0108	0.2076	0.2076
Echinococcus granulosus	tar DNA binding protein	0.0063	0.0772	0.1099
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0772	0.1152
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0037	0	0.5
Schistosoma mansoni	hypothetical protein	0.0108	0.2076	0.3097
Loa Loa (eye worm)	hypothetical protein	0.0093	0.163	0.163
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0255	0.0364
Echinococcus multilocularis	Blood coagulation inhibitor, Disintegrin	0.0112	0.2206	0.3141
Brugia malayi	Pre-SET motif family protein	0.0208	0.5021	0.5021
Giardia lamblia	Histone acetyltransferase GCN5	0.0038	0.0026	0.5
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0041	0.0128	1
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0276	0.7023	1
Brugia malayi	hypothetical protein	0.0136	0.2892	0.2892
Schistosoma mansoni	hypothetical protein	0.0164	0.3742	0.5582
Schistosoma mansoni	hypothetical protein	0.0069	0.0937	0.1398
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.0772	0.0772
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0255	0.0364
Echinococcus granulosus	subfamily M12B unassigned peptidase	0.0067	0.0886	0.1261
Echinococcus granulosus	adam	0.0136	0.2892	0.4118
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0093	0.163	0.5
Echinococcus multilocularis	adam 17 protease	0.0179	0.4161	0.5925
Loa Loa (eye worm)	hypothetical protein	0.0378	1	1
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0093	0.163	0.163
Loa Loa (eye worm)	glutaminase 2	0.0265	0.6703	0.6703
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0255	0.0255
Loa Loa (eye worm)	hypothetical protein	0.0076	0.1144	0.1144
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0772	0.1152
Brugia malayi	Matrixin family protein	0.0076	0.1144	0.1144
Brugia malayi	RNA binding protein	0.0063	0.0772	0.0772
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0255	0.0381
Plasmodium falciparum	histone acetyltransferase GCN5	0.0038	0.0026	1
Mycobacterium leprae	PROBABLE HYDROLASE	0.0093	0.163	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0772	0.1152
Loa Loa (eye worm)	hypothetical protein	0.0101	0.1874	0.1874
Echinococcus multilocularis	a disintegrin and metalloproteinase with	0.0237	0.586	0.8344
Brugia malayi	latrophilin 2 splice variant baaae	0.0069	0.0937	0.0937
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0919	0.0919
Onchocerca volvulus	Papilin homolog	0.0115	0.229	0.2429
Trichomonas vaginalis	set domain proteins, putative	0.0237	0.5865	0.875
Schistosoma mansoni	hypothetical protein	0.0164	0.3742	0.5582
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0041	0.0128	0.019
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0137	0.2927	0.4168
Schistosoma mansoni	adam (A disintegrin and metalloprotease	0.0136	0.2892	0.4315
Entamoeba histolytica	acetyltransferase, GNAT family	0.0038	0.0026	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0255	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0076	0.1144	0.1144
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0101	0.1874	0.1874
Loa Loa (eye worm)	matrix metalloproteinase	0.0076	0.1144	0.1144
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0101	0.1874	0.1874
Loa Loa (eye worm)	matrixin family protein	0.0168	0.386	0.386
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0168	0.386	0.5754
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0276	0.7023	1
Schistosoma mansoni	ADAMTS5 peptidase (M12 family)	0.0237	0.586	0.8743
Brugia malayi	Matrixin family protein	0.0184	0.4306	0.4306
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0255	0.0381
Echinococcus granulosus	Blood coagulation inhibitor Disintegrin	0.0112	0.2206	0.3141
Echinococcus multilocularis	subfamily M12B unassigned peptidase	0.0067	0.0886	0.1261
Trypanosoma brucei	ubiquitin-protein ligase, putative	0.0037	0	0.5
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0037	0	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0208	0.5021	0.5021
Onchocerca volvulus		0.0108	0.2076	0.1975
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.0772	0.0772
Loa Loa (eye worm)	hypothetical protein	0.0118	0.2369	0.2369
Mycobacterium ulcerans	glutaminase	0.0265	0.6703	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0101	0.1874	0.1874
Schistosoma mansoni	ADAM17 peptidase (M12 family)	0.0179	0.4161	0.6209
Schistosoma mansoni	subfamily M12B unassigned peptidase (M12 family)	0.0067	0.0886	0.1321
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0041	0.0128	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0255	0.0381
Brugia malayi	acetyltransferase, GNAT family protein	0.0141	0.3043	0.3043
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0772	0.1152
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0255	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0076	0.1144	0.1144
Loa Loa (eye worm)	metalloprotease	0.0049	0.0362	0.0362
Onchocerca volvulus	Matrilysin homolog	0.0168	0.386	0.5754
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.0772	0.0772
Loa Loa (eye worm)	matrixin family protein	0.0184	0.4306	0.4306
Brugia malayi	Reprolysin	0.0049	0.0362	0.0362
Echinococcus granulosus	a disintegrin and metalloproteinase with	0.0237	0.586	0.8344
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.008	0.1267	0.1891
Brugia malayi	angiogenesis inhibito	0.0125	0.2583	0.2583
Loa Loa (eye worm)	reprolysin	0.0067	0.0886	0.0886
Loa Loa (eye worm)	glutaminase	0.0265	0.6703	0.6703
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0362	0.0362
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0937	0.0937

Activities

No activities found for this compound.

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: CHEMBL1619922

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1479205