TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 519.612 | Formula: C23H26FN5O4S2
H donors: 0 H acceptors: 4 LogP: 2.46 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: Fc1ccc2c(c1)oc(=O)cc2Cn1nnc(c1)CSC(=S)N1CCN(CC1)C(=O)OC(C)(C)C
InChi: 1S/C23H26FN5O4S2/c1-23(2,3)33-21(31)27-6-8-28(9-7-27)22(34)35-14-17-13-29(26-25-17)12-15-10-20(30)32-19-11-16(24)4-5-18(15)19/h4-5,10-11,13H,6-9,12,14H2,1-3H3
InChiKey: FCYIVAPWFBABSD-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
Trichomonas vaginalis	glucosylceramidase, putative	0.0617	0.4496	0.6805
Brugia malayi	beta-lactamase family protein	0.0031	0.0046	0.007
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0262	0.1802	0.2079
Trypanosoma cruzi	hypothetical protein, conserved	0.0031	0.0046	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0052	0.006
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0031	0.0052	0.0052
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0158	0.1017	0.5643
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0031	0.0052	0.0287
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0038	0.0101	0.0558
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0158	0.1017	0.1173
Loa Loa (eye worm)	beta-lactamase	0.0031	0.0046	0.0053
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0031	0.0052	0.0052
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0031	0.0052	0.0287
Trichomonas vaginalis	glucosylceramidase, putative	0.0892	0.6585	1
Brugia malayi	beta-lactamase family protein	0.0031	0.0046	0.007
Schistosoma mansoni	60S ribosomal protein L21	0.0025	0.0003	0.0019
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0031	0.0052	0.0287
Schistosoma mansoni	voltage-gated potassium channel	0.0173	0.1127	0.6256
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0046	0.0053
Echinococcus granulosus	beta LACTamase domain containing family member	0.0031	0.0046	0.0257
Brugia malayi	latrophilin 2 splice variant baaae	0.0029	0.0034	0.0051
Brugia malayi	beta-lactamase	0.0031	0.0046	0.007
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0038	0.0101	0.0116
Mycobacterium ulcerans	beta-lactamase	0.0031	0.0046	0.5
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0046	0.0162	0.0901
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0031	0.0052	0.0287
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0892	0.6585	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0046	0.0053
Trichomonas vaginalis	glucosylceramidase, putative	0.0585	0.4256	0.6439
Schistosoma mansoni	voltage-gated potassium channel	0.0046	0.0162	0.0901
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0031	0.0052	0.0008
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0046	0.0162	0.0162
Plasmodium falciparum	importin beta, putative	0.0025	0	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0585	0.4256	0.6439
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0031	0.0052	0.0287
Mycobacterium ulcerans	lipase LipD	0.0031	0.0046	0.5
Echinococcus granulosus	geminin	0.0136	0.0848	0.4708
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0046	0.0053
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0136	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0046	0.0053
Onchocerca volvulus	Glucosylceramidase homolog	0.0585	0.4256	1
Schistosoma mansoni	hypothetical protein	0.0262	0.1802	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0585	0.4256	0.6439
Brugia malayi	RNA, U transporter 1	0.007	0.0343	0.0521
Mycobacterium ulcerans	esterase/lipase LipP	0.0031	0.0046	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0038	0.0101	0.0101
Echinococcus granulosus	hyperpolarization activated cyclic	0.0031	0.0052	0.0287
Toxoplasma gondii	hypothetical protein	0.1166	0.8666	1
Schistosoma mansoni	hypothetical protein	0.0136	0.0848	0.4708
Echinococcus granulosus	hyperpolarization activated cyclic	0.0031	0.0052	0.0287
Trichomonas vaginalis	glucosylceramidase, putative	0.0892	0.6585	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0046	0.0053
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0031	0.0052	0.006
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0038	0.0101	0.0558
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0038	0.0101	0.0153
Schistosoma mansoni	hypothetical protein	0.0136	0.0848	0.4708
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0031	0.0052	0.0079
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0031	0.0052	0.0052
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0892	0.6585	0.7598
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0031	0.0046	0.007
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0042	0.0136	0.0206
Trichomonas vaginalis	glucosylceramidase, putative	0.0585	0.4256	0.6439
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0042	0.0136	0.0157
Trypanosoma cruzi	hypothetical protein, conserved	0.0031	0.0046	0.5
Leishmania major	hypothetical protein, conserved	0.0031	0.0046	0.5
Echinococcus granulosus	snurportin 1	0.0262	0.1802	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0892	0.6585	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0042	0.0136	0.0206
Schistosoma mansoni	hypothetical protein	0.0029	0.0034	0.0188
Mycobacterium ulcerans	hypothetical protein	0.0031	0.0046	0.5
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0046	0.0162	0.0246
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0158	0.1017	0.1544
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0046	0.0053
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0031	0.0052	0.0287
Schistosoma mansoni	voltage-gated potassium channel	0.0046	0.0162	0.0901
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0031	0.0046	0.0053
Toxoplasma gondii	ABC1 family protein	0.0031	0.0046	0.0053
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0031	0.0052	0.0052
Trichomonas vaginalis	glucosylceramidase, putative	0.0585	0.4256	0.6439
Echinococcus multilocularis	geminin	0.0136	0.0848	0.0848
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0031	0.0052	0.0287
Trichomonas vaginalis	glucosylceramidase, putative	0.0585	0.4256	0.6439
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0031	0.0052	0.0052
Mycobacterium leprae	conserved hypothetical protein	0.0031	0.0046	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0196	0.1299	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0892	0.6585	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0031	0.0046	0.0257
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0038	0.0101	0.0558
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0858	0.099
Mycobacterium leprae	Probable lipase LipE	0.0031	0.0046	0.5
Loa Loa (eye worm)	hypothetical protein	0.1166	0.8666	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0148	0.0938	0.1363
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0162	0.0187
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0031	0.0046	0.0257
Loa Loa (eye worm)	hypothetical protein	0.1166	0.8666	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0148	0.0938	0.1363
Plasmodium vivax	hypothetical protein, conserved	0.0031	0.0046	1
Echinococcus multilocularis	snurportin 1	0.0262	0.1802	0.1802
Echinococcus granulosus	voltage gated potassium channel	0.0046	0.0162	0.0901
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0031	0.0046	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0031	0.0052	0.0008
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0038	0.0101	0.0558
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0031	0.0046	0.0046
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0158	0.1017	0.1017
Trypanosoma brucei	hypothetical protein, conserved	0.0031	0.0046	1
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0031	0.0052	0.006
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0034	0.0039
Trichomonas vaginalis	glucosylceramidase, putative	0.0892	0.6585	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0038	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.1166	0.8666	1
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.1166	0.8666	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0038	0.0101	0.0558
Trichomonas vaginalis	glucosylceramidase, putative	0.0585	0.4256	0.6439
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0031	0.0052	0.0287
Schistosoma mansoni	voltage-gated potassium channel	0.0173	0.1127	0.6256
Schistosoma mansoni	voltage-gated potassium channel	0.0025	0.0003	0.0019
Echinococcus multilocularis	voltage gated potassium channel	0.0046	0.0162	0.0162
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0031	0.0052	0.0287
Trichomonas vaginalis	glucosylceramidase, putative	0.0617	0.4496	0.6805
Schistosoma mansoni	voltage-gated potassium channel	0.0031	0.0052	0.0287
Trichomonas vaginalis	glucosylceramidase, putative	0.0892	0.6585	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 84.2 uM	Inhibition of recombinant human LSD1 expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate by fluorescence assay	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

ChEMBL: CHEMBL3133848

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1846368