TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 481.633 | Formula: C24H27N5O2S2
H donors: 0 H acceptors: 3 LogP: 3.69 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(cc1)Cn1nnc(c1)CSC(=S)N1CCN(CC1)C(=O)OCc1ccccc1
InChi: 1S/C24H27N5O2S2/c1-19-7-9-20(10-8-19)15-29-16-22(25-26-29)18-33-24(32)28-13-11-27(12-14-28)23(30)31-17-21-5-3-2-4-6-21/h2-10,16H,11-15,17-18H2,1H3
InChiKey: QJOGNPMHDHVFKE-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	modulator of drug activity B, putative	0.0041	0.083	0.0788
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.006	0.2267	0.2232
Trichomonas vaginalis	modulator of drug activity B, putative	0.0041	0.083	0.0788
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.1067	0.1026
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0061	0.2332	0.2177
Trichomonas vaginalis	modulator of drug activity B, putative	0.0041	0.083	0.0788
Trypanosoma brucei	DNA polymerase kappa, putative	0.006	0.2267	1
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0044	0.1067	0.083
Trypanosoma cruzi	metacaspase, putative	0.0044	0.1067	0.3935
Trichomonas vaginalis	conserved hypothetical protein	0.0164	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.006	0.2267	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0034	0.0289	0.1275
Echinococcus multilocularis	caspase 2	0.0085	0.4133	0.6354
Trichomonas vaginalis	FMN-dependent NADH-azoreductase, putative	0.0041	0.083	0.0788
Trichomonas vaginalis	DNA polymerase eta, putative	0.006	0.2267	0.2232
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0034	0.0289	0.0378
Schistosoma mansoni	caspase-7 (C14 family)	0.0117	0.6478	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0041	0.083	0.0788
Plasmodium falciparum	metacaspase-like protein	0.0044	0.1067	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0041	0.083	0.0788
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0044	0.1067	0.1026
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.083	0.0788
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0061	0.2332	1
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0117	0.6478	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0051	0.1541	0.2324
Trypanosoma brucei	DNA polymerase kappa, putative	0.006	0.2267	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.006	0.2267	1
Echinococcus granulosus	caspase 3	0.0073	0.3187	0.4883
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.016	0.9673	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0037	0.0535	0.2358
Entamoeba histolytica	hypothetical protein	0.0041	0.083	0.5232
Plasmodium vivax	metacaspase 1, putative	0.0044	0.1067	1
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0061	0.2332	0.3554
Entamoeba histolytica	iron-sulfur flavoprotein, putative	0.0041	0.083	0.5232
Trypanosoma cruzi	metacaspase 5, putative	0.0044	0.1067	0.3935
Plasmodium falciparum	metacaspase 1	0.0044	0.1067	1
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.083	0.0788
Brugia malayi	hypothetical protein	0.0041	0.0841	0.0589
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0164	1	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0061	0.2332	1
Trypanosoma brucei	Metacaspase-4	0.0044	0.1067	0.4708
Trichomonas vaginalis	conserved hypothetical protein	0.0164	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0037	0.0535	0.2358
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.1067	0.1026
Trypanosoma brucei	DNA polymerase IV, putative	0.006	0.2267	1
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.004	0.078	0.3211
Schistosoma mansoni	hypothetical protein	0.0051	0.1541	0.2324
Leishmania major	metacaspase, putative	0.0044	0.1067	0.447
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0164	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.083	0.0788
Entamoeba histolytica	modulator of drug activity B homolog, putative	0.0041	0.083	0.5232
Trypanosoma brucei	metacaspase MCA2	0.0044	0.1067	0.4708
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0535	0.0262
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0044	0.1067	0.1026
Trypanosoma cruzi	arginine N-methyltransferase, putative	0.0048	0.1324	0.5231
Trichomonas vaginalis	conserved hypothetical protein	0.0164	1	1
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0044	0.1067	0.4545
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0051	0.1541	0.2324
Echinococcus multilocularis	caspase 8	0.0044	0.1067	0.1588
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0044	0.1067	0.1026
Schistosoma mansoni	hypothetical protein	0.0041	0.0841	0.1237
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0044	0.1067	0.1026
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0044	0.1067	0.4545
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0061	0.2294	0.9835
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0034	0.0289	0.0378
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0034	0.0289	0.0378
Trypanosoma brucei	metacaspase MCA3	0.0044	0.1067	0.4708
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1324	0.1103
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0051	0.1541	0.2324
Leishmania major	DNA polymerase kappa, putative	0.004	0.078	0.3211
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0061	0.2332	0.3554
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.083	0.0788
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0051	0.1541	0.1334
Brugia malayi	Cell death protein 3 precursor	0.0085	0.4133	0.4096
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0061	0.2332	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0044	0.1067	0.1026
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0061	0.2294	0.3495
Loa Loa (eye worm)	hypothetical protein	0.016	0.9673	1
Trypanosoma cruzi	metacaspase, putative	0.0044	0.1067	0.3935
Trypanosoma cruzi	metacaspase, putative	0.0044	0.1067	0.3935
Trypanosoma cruzi	DNA polymerase kappa, putative	0.006	0.2267	1
Trichomonas vaginalis	conserved hypothetical protein	0.0164	1	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.4133	0.4096
Toxoplasma gondii	aldehyde dehydrogenase	0.0061	0.2294	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.006	0.2267	1
Trichomonas vaginalis	conserved hypothetical protein	0.0164	1	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0041	0.083	0.0788
Brugia malayi	Latrophilin receptor protein 2	0.0051	0.1541	0.1334
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.1067	0.1026
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1541	0.1334
Trypanosoma brucei	Protein arginine N-methyltransferase 1 catalytic subunit	0.0048	0.1324	0.5839
Trypanosoma brucei	DNA polymerase kappa, putative	0.006	0.2267	1
Trichomonas vaginalis	conserved hypothetical protein	0.0123	0.6946	0.6932
Schistosoma mansoni	hypothetical protein	0.0051	0.1541	0.2324
Plasmodium vivax	hypothetical protein, conserved	0.0044	0.1067	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0041	0.083	0.0788
Echinococcus multilocularis	caspase	0.0117	0.6478	1
Trypanosoma cruzi	arginine N-methyltransferase, putative	0.0048	0.1324	0.5231
Trypanosoma brucei	metacaspase	0.0044	0.1067	0.4708
Trypanosoma brucei	DNA polymerase IV, putative	0.006	0.2267	1
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.083	0.0788
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0061	0.2294	0.9815
Schistosoma mansoni	caspase-7 (C14 family)	0.0085	0.4133	0.6354
Trypanosoma cruzi	DNA polymerase kappa, putative	0.006	0.2267	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0051	0.1541	0.2324
Echinococcus granulosus	GPCR family 2	0.0051	0.1541	0.2324
Trichomonas vaginalis	conserved hypothetical protein	0.0164	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.006	0.2267	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0041	0.083	0.0788
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0044	0.1067	0.1026
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0841	0.0589
Loa Loa (eye worm)	hypothetical protein	0.0044	0.1067	0.083
Trichomonas vaginalis	modulator of drug activity B, putative	0.0041	0.083	0.0788
Leishmania major	DNA polymerase eta, putative	0.0034	0.0289	0.1064
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0041	0.083	0.0788
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0041	0.0841	0.1237
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.1067	0.1026
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.083	0.0788
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0044	0.1067	0.1026
Echinococcus granulosus	dna polymerase eta	0.0034	0.0289	0.0378
Trichomonas vaginalis	conserved hypothetical protein	0.0164	1	1
Trypanosoma cruzi	metacaspase 5, putative	0.0044	0.1067	0.3935
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.083	0.0788
Echinococcus multilocularis	dna polymerase kappa	0.006	0.2267	0.3454
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0051	0.1541	0.1334
Trichomonas vaginalis	modulator of drug activity B, putative	0.0041	0.083	0.0788
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.2294	0.4122
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.1067	0.1026
Trichomonas vaginalis	conserved hypothetical protein	0.0164	1	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0041	0.083	0.0788
Trypanosoma cruzi	DNA polymerase kappa, putative	0.006	0.2267	1
Trichomonas vaginalis	conserved hypothetical protein	0.0164	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0164	1	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0041	0.083	0.0788
Echinococcus granulosus	caspase 2	0.0085	0.4133	0.6354
Echinococcus multilocularis	caspase 3	0.0073	0.3187	0.4883
Entamoeba histolytica	arginine N-methyltransferase protein, putative	0.0048	0.1324	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.2294	0.3495
Loa Loa (eye worm)	hypothetical protein	0.0109	0.5909	0.5989
Trichomonas vaginalis	modulator of drug activity B, putative	0.0041	0.083	0.0788
Trichomonas vaginalis	modulator of drug activity B, putative	0.0041	0.083	0.0788
Trichomonas vaginalis	conserved hypothetical protein	0.0164	1	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0041	0.083	0.0788
Trypanosoma brucei	unspecified product	0.0054	0.1777	0.7835
Brugia malayi	latrophilin 2 splice variant baaae	0.0109	0.5909	0.5989
Giardia lamblia	NADPH oxidoreductase, putative	0.0164	1	1
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0061	0.2332	0.3554
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.016	0.9673	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0041	0.083	0.0788
Schistosoma mansoni	hypothetical protein	0.0051	0.1541	0.2324
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.083	0.0788
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0044	0.1067	0.1026
Giardia lamblia	NADPH oxidoreductase, putative	0.0164	1	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.2294	0.4122
Brugia malayi	polk-prov protein	0.0037	0.0535	0.0262
Echinococcus granulosus	dna polymerase kappa	0.006	0.2267	0.3454
Trypanosoma brucei	metacaspase 5, putative	0.0044	0.1067	0.4708
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0044	0.1067	0.4545
Trichomonas vaginalis	modulator of drug activity B, putative	0.0041	0.083	0.0788
Brugia malayi	hypothetical protein	0.0048	0.1324	0.1103
Echinococcus granulosus	caspase	0.0117	0.6478	1
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0041	0.083	0.0788
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0053	0.1757	0.1564
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.078	0.3439
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.1067	0.1026
Trichomonas vaginalis	modulator of drug activity B, putative	0.0041	0.083	0.0788
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0164	1	1
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0117	0.6478	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0041	0.083	0.0788
Echinococcus granulosus	apoptotic protease activating factor 1	0.0041	0.0841	0.1237
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0044	0.1067	0.1026
Brugia malayi	Calcitonin receptor-like protein seb-1	0.016	0.9673	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.004	0.078	0.2403
Trypanosoma brucei	DNA polymerase kappa, putative	0.006	0.2267	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.2294	0.4122
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.083	0.0788
Onchocerca volvulus	Cell death protein 3 homolog	0.0085	0.4133	1
Trichomonas vaginalis	conserved hypothetical protein	0.0164	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.006	0.2267	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.006	0.2267	1
Trypanosoma cruzi	metacaspase, putative	0.0044	0.1067	0.3935
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0061	0.2332	1
Schistosoma mansoni	hypothetical protein	0.0051	0.1541	0.2324
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0034	0.0289	0.0378
Trichomonas vaginalis	modulator of drug activity B, putative	0.0041	0.083	0.0788
Entamoeba histolytica	hypothetical protein	0.0048	0.1324	1
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0044	0.1067	0.1588
Schistosoma mansoni	DNA polymerase eta	0.0034	0.0289	0.0378
Trichomonas vaginalis	conserved hypothetical protein	0.0164	1	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0061	0.2294	0.3495
Echinococcus multilocularis	GPCR, family 2	0.0051	0.1541	0.2324
Trypanosoma brucei	DNA polymerase IV, putative	0.0054	0.1777	0.7835
Echinococcus multilocularis	dna polymerase eta	0.0034	0.0289	0.0378
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.2294	0.3495
Schistosoma mansoni	hypothetical protein	0.0109	0.5909	0.9116
Echinococcus granulosus	caspase 8	0.0044	0.1067	0.1588
Schistosoma mansoni	caspase-3 (C14 family)	0.0117	0.6478	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 9.37 uM	Cytotoxicity against human MGC803 cells assessed as growth inhibition after 72 hrs by MTT assay	ChEMBL.	23353743
IC50 (binding)	= 22.4 uM	Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay	ChEMBL.	24131029
IC50 (functional)	> 128 uM	Cytotoxicity against human PC3 cells assessed as growth inhibition after 72 hrs by MTT assay	ChEMBL.	23353743

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	23353743

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: CHEMBL2334488

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 1736180