TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 250.363 | Formula: C12H18N4S
H donors: 0 H acceptors: 3 LogP: 3.43 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CCCc1nc(c2n1c(S)nnc2C(C)C)C
InChi: 1S/C12H18N4S/c1-5-6-9-13-8(4)11-10(7(2)3)14-15-12(17)16(9)11/h7H,5-6H2,1-4H3,(H,15,17)
InChiKey: ICJCPJSKJNTTMF-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
Mycobacterium leprae	PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN	0.027	0.1182	0.4857
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0073	0.0203	0.1194
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0073	0.0203	0.1194
Loa Loa (eye worm)	hypothetical protein	0.015	0.0588	0.3533
Echinococcus granulosus	dna polymerase kappa	0.0045	0.0067	0.0067
Echinococcus granulosus	transcription factor Dp 1	0.0042	0.0051	0.0051
Plasmodium vivax	SET domain protein, putative	0.0033	0.0006	0.5
Brugia malayi	PAS domain containing protein	0.007	0.019	0.1115
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0013	0.0041
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	0.1435	0.7691
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0063	0.0156	0.0275
Echinococcus granulosus	single minded 2	0.0052	0.01	0.01
Mycobacterium ulcerans	penicillin-binding protein PbpA	0.0397	0.1808	0.5388
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0067	0.2858
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0073	0.0203	0.0197
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	0.1435	0.7691
Mycobacterium tuberculosis	Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase	0.0134	0.0506	0.2122
Onchocerca volvulus		0.0091	0.0296	0.2574
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0073	0.0203	1
Echinococcus multilocularis	transcription factor Dp 1	0.0042	0.0051	0.0046
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	0.1435	0.7691
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0067	0.2858
Schistosoma mansoni	hypothetical protein	0.0366	0.1654	1
Brugia malayi	bHLH-PAS transcription factor	0.0052	0.01	0.0569
Giardia lamblia	Fructose-bisphosphate aldolase	0.0321	0.1435	0.5
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.013	0.0486	0.0486
Mycobacterium tuberculosis	Probable penicillin-binding protein PbpA	0.0397	0.1808	1
Onchocerca volvulus		0.015	0.0588	0.5166
Mycobacterium ulcerans	putative regulatory protein	0.0052	0.01	0.0101
Mycobacterium tuberculosis	Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen	0.027	0.1182	0.6211
Loa Loa (eye worm)	hypothetical protein	0.0133	0.0501	0.3005
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.013	0.0486	0.048
Treponema pallidum	penicillin-binding protein (pbp-3)	0.0698	0.3298	0.9933
Schistosoma mansoni	single-minded	0.007	0.019	0.1115
Trypanosoma brucei	DNA polymerase IV, putative	0.0038	0.0031	0.0969
Echinococcus multilocularis	EGFP:Bcl2 fusion protein	0.2052	1	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0045	0.0067	0.2858
Trichomonas vaginalis	glutaminase, putative	0.0301	0.1332	0.7113
Mycobacterium tuberculosis	Possible penicillin-binding lipoprotein	0.0144	0.0556	0.2422
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0073	0.0203	1
Mycobacterium ulcerans	bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2	0.027	0.1182	0.3451
Schistosoma mansoni	bcl-2 homologous antagonist/killer (bak)	0.0366	0.1654	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0321	0.1435	1
Schistosoma mansoni	hypothetical protein	0.0366	0.1654	1
Brugia malayi	glutaminase DH11.1	0.0301	0.1332	0.8044
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0063	0.0156	0.0275
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0157	0.0621	0.2814
Schistosoma mansoni	lipoxygenase	0.0091	0.0292	0.1738
Schistosoma mansoni	lipoxygenase	0.013	0.0486	0.291
Brugia malayi	polk-prov protein	0.0034	0.0013	0.0041
Mycobacterium leprae	Probable penicillin-binding membrane protein PbpB	0.025	0.1083	0.409
Loa Loa (eye worm)	apoptosis regulator protein	0.0366	0.1654	1
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0091	0.0296	0.029
Echinococcus granulosus	Bcl 2 ous antagonist:killer	0.0366	0.1654	0.1654
Mycobacterium tuberculosis	Probable penicillin-binding membrane protein PbpB	0.025	0.1083	0.5612
Mycobacterium leprae	Probable penicillin-binding protein PbpA	0.0397	0.1808	0.9714
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0067	0.2858
Treponema pallidum	penicillin-binding protein (pbp-2)	0.0404	0.1845	0.2188
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0321	0.1435	1
Echinococcus multilocularis	transfer RNA-Lys	0.0052	0.01	0.0094
Loa Loa (eye worm)	hypothetical protein	0.0366	0.1654	1
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0073	0.0203	0.0203
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0067	0.2858
Schistosoma mansoni	glutaminase	0.0301	0.1332	0.8044
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0063	0.0156	0.0909
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0091	0.0296	0.176
Brugia malayi	Apoptosis regulator proteins, Bcl-2 family protein	0.0366	0.1654	1
Brugia malayi	Pre-SET motif family protein	0.0229	0.0976	0.5889
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0073	0.0203	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0067	0.2858
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	0.1435	0.7691
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0073	0.0203	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0033	0.0006	0.5
Echinococcus granulosus	aryl hydrocarbon receptor	0.0151	0.0591	0.0591
Echinococcus granulosus	L aminoadipate semialdehyde	0.0091	0.0296	0.0296
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0229	0.0976	0.5889
Echinococcus multilocularis	dna polymerase kappa	0.0045	0.0067	0.0061
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	0.1435	0.7691
Mycobacterium ulcerans	bifunctional penicillin-binding protein 1A/1B PonA1	0.0404	0.1845	0.5502
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0157	0.0621	0.0502
Echinococcus multilocularis	Bcl 2 ous antagonist:killer	0.0366	0.1654	0.1649
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0067	0.2858
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0157	0.0621	0.1714
Onchocerca volvulus		0.0052	0.0103	0.0858
Trypanosoma brucei	unspecified product	0.0038	0.0031	0.0969
Schistosoma mansoni	aryl hydrocarbon receptor	0.0203	0.0847	0.5106
Schistosoma mansoni	hypothetical protein	0.0366	0.1654	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0067	0.2858
Trichomonas vaginalis	conserved hypothetical protein	0.0404	0.1845	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	0.1435	0.7691
Schistosoma mansoni	apoptosis regulator bax	0.0366	0.1654	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0045	0.0067	0.2858
Loa Loa (eye worm)	hypothetical protein	0.0132	0.0498	0.2987
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	0.07	0.3311	0.5
Mycobacterium leprae	PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE	0.0404	0.1845	1
Echinococcus multilocularis	aryl hydrocarbon receptor	0.0151	0.0591	0.0586
Treponema pallidum	penicillin-binding protein (pbp-1)	0.07	0.3311	1
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0091	0.0296	0.176
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.0006	0.0006
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	0.1435	0.7691
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0063	0.0156	0.015
Mycobacterium ulcerans	penicillin-binding lipoprotein	0.0144	0.0556	0.1513
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0296	0.176
Onchocerca volvulus		0.0261	0.1133	1
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0073	0.0203	0.1194
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0067	0.2858
Chlamydia trachomatis	transglycolase/transpeptidase	0.07	0.3311	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	0.1435	0.7691
Loa Loa (eye worm)	glutaminase 2	0.0301	0.1332	0.8044
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0063	0.0156	0.0156
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0063	0.0156	0.0909
Mycobacterium ulcerans	penicillin-binding membrane protein PbpB	0.0698	0.3298	1
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0059	0.0135	0.0781
Mycobacterium ulcerans	glutaminase	0.0301	0.1332	0.3914
Trichomonas vaginalis	set domain proteins, putative	0.0261	0.1133	0.5995
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0067	0.2858
Loa Loa (eye worm)	glutaminase	0.0301	0.1332	0.8044
Brugia malayi	aryl hydrocarbon receptor AHR-1	0.0132	0.0498	0.2987

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 48 uM	Inhibitory activity against histamine release from antigen-challenged, sensitized human basophils	ChEMBL.	2415706
IC50 (functional)	> 48 uM	Inhibitory activity against histamine release from antigen-challenged, sensitized human basophils	ChEMBL.	2415706

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 67809