TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 299.394 | Formula: C15H17N5S
H donors: 2 H acceptors: 3 LogP: 2.59 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC(C(c1csc(n1)Nc1nncc2c1cccc2)N)C
InChi: 1S/C15H17N5S/c1-9(2)13(16)12-8-21-15(18-12)19-14-11-6-4-3-5-10(11)7-17-20-14/h3-9,13H,16H2,1-2H3,(H,18,19,20)
InChiKey: GGSBPRXPSOAPKM-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	breast cancer 1, early onset	Starlite/ChEMBL	No references

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
Brugia malayi	Phosphopantetheine attachment site family protein	0.0143	0.0561	0.0561
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD9 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0143	0.0561	0.0561
Plasmodium vivax	acyl carrier protein, putative	0.0143	0.0561	1
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0143	0.0561	0.0561
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0143	0.0561	0.0561
Plasmodium falciparum	acyl carrier protein	0.0143	0.0561	1
Trypanosoma cruzi	Acyl carrier protein, mitochondrial, putative	0.0143	0.0561	0.0438
Toxoplasma gondii	type I fatty acid synthase, putative	0.0143	0.0561	1
Schistosoma mansoni	hypothetical protein	0.0143	0.0561	0.0561
Mycobacterium ulcerans	non-ribosomal peptide synthetase MbtE	0.0143	0.0561	0.0561
Echinococcus multilocularis	AMP dependent ligase	0.0143	0.0561	0.0438
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0143	0.0561	0.0561
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0143	0.0561	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0143	0.0561	0.0561
Trypanosoma brucei	NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial	0.2075	1	1
Schistosoma mansoni	NADH-ubiquinone oxidoreductase	0.2075	1	1
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0143	0.0561	0.0561
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0143	0.0561	0.0561
Trypanosoma cruzi	NADH-ubiquinone oxidoreductase, mitochondrial, putative	0.2075	1	1
Mycobacterium leprae	Probable fatty-acid-CoA ligase FadD9 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0143	0.0561	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0143	0.0561	0.0561
Chlamydia trachomatis	acyl carrier protein	0.0143	0.0561	0.5
Onchocerca volvulus		0.0054	0.0128	0.0242
Onchocerca volvulus	Fatty acid synthase homolog	0.0143	0.0561	0.1059
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0143	0.0561	0.5
Echinococcus multilocularis	NADH dehydrogenase	0.0143	0.0561	0.0438
Wolbachia endosymbiont of Brugia malayi	acyl carrier protein	0.0143	0.0561	0.0193
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0143	0.0561	0.0561
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0143	0.0561	0.5
Mycobacterium ulcerans	NADH dehydrogenase subunit H	0.0105	0.0375	0.0375
Schistosoma mansoni	hypothetical protein	0.0054	0.0128	0.0128
Mycobacterium ulcerans	polyketide synthase	0.0143	0.0561	0.0561
Echinococcus granulosus	acyl carrier protein mitochondrial	0.0143	0.0561	0.0438
Mycobacterium ulcerans	polyketide synthase MbtD	0.0143	0.0561	0.0561
Echinococcus granulosus	NADH dehydrogenase	0.0143	0.0561	0.0438
Mycobacterium ulcerans	phenyloxazoline synthase MbtB	0.0143	0.0561	0.0561
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0143	0.0561	0.0561
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0143	0.0561	0.5
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0143	0.0561	0.0561
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0143	0.0561	0.0561
Mycobacterium leprae	Polyketide synthase Pks13	0.0143	0.0561	0.5
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0143	0.0561	0.0561
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0143	0.0561	0.0561
Schistosoma mansoni	hypothetical protein	0.0105	0.0375	0.0375
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0143	0.0561	0.0561
Toxoplasma gondii	type I fatty acid synthase, putative	0.0143	0.0561	1
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0143	0.0561	0.5
Loa Loa (eye worm)	acyl carrier protein	0.0143	0.0561	0.0561
Echinococcus granulosus	NADH dehydrogenase subunit 1	0.0105	0.0375	0.025
Mycobacterium tuberculosis	Probable NADH dehydrogenase I (chain F) NuoF (NADH-ubiquinone oxidoreductase chain F)	0.2075	1	1
Loa Loa (eye worm)	TK/ROR protein kinase	0.0054	0.0128	0.0128
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0143	0.0561	0.0561
Echinococcus granulosus	AMP dependent ligase	0.0143	0.0561	0.0438
Loa Loa (eye worm)	hypothetical protein	0.0143	0.0561	0.0561
Echinococcus multilocularis	Acyl carrier protein, mitochondrial	0.0143	0.0561	0.0438
Mycobacterium ulcerans	polyketide synthase	0.0143	0.0561	0.0561
Mycobacterium ulcerans	non-ribosomal peptide synthetase MbtF	0.0143	0.0561	0.0561
Mycobacterium ulcerans	fatty-acid-CoA ligase FadD9	0.0143	0.0561	0.0561
Mycobacterium ulcerans	acyl-CoA synthetase	0.0143	0.0561	0.0561
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0143	0.0561	0.0561
Trypanosoma cruzi	NADH-ubiquinone oxidoreductase, mitochondrial, putative	0.2075	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0143	0.0561	0.0561
Mycobacterium ulcerans	peptide synthetase Nrp (peptide synthase)	0.0143	0.0561	0.0561
Toxoplasma gondii	acyl carrier protein ACP	0.0143	0.0561	1
Trichomonas vaginalis	NADH-ubiquinone oxidoreductase flavoprotein, putative	0.2075	1	0.5
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0143	0.0561	0.0561
Mycobacterium ulcerans	acyl carrier protein	0.0143	0.0561	0.0561
Trypanosoma brucei	NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, putative	0.2075	1	1
Echinococcus granulosus	NADH dehydrogenase ubiquinone flavoprotein 1	0.2075	1	1
Brugia malayi	acyl carrier protein, mitochondrial precursor, putative	0.0143	0.0561	0.0561
Echinococcus multilocularis	NADH dehydrogenase (ubiquinone) flavoprotein 1	0.2075	1	1
Mycobacterium tuberculosis	Polyketide synthetase MbtD (polyketide synthase)	0.0143	0.0561	0.0561
Onchocerca volvulus		0.0143	0.0561	0.1059
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.0143	0.0561	0.0561
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0143	0.0561	0.0561
Onchocerca volvulus		0.0143	0.0561	0.1059
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.0143	0.0561	0.0561
Onchocerca volvulus		0.0143	0.0561	0.1059
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.0143	0.0561	0.5
Mycobacterium tuberculosis	Meromycolate extension acyl carrier protein AcpM	0.0143	0.0561	0.0561
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0143	0.0561	1
Schistosoma mansoni	acyl carrier protein	0.0143	0.0561	0.0561
Onchocerca volvulus	NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial homolog	0.1112	0.5296	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0463	0.2122	0.2122
Mycobacterium tuberculosis	Probable polyketide synthase Pks17	0.0143	0.0561	0.0561
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0143	0.0561	0.0561
Mycobacterium ulcerans	acyl carrier protein	0.0143	0.0561	0.0561
Brugia malayi	Protein kinase domain containing protein	0.0054	0.0128	0.0128
Loa Loa (eye worm)	phosphopantetheine attachment site family protein	0.0143	0.0561	0.0561
Loa Loa (eye worm)	NADH-ubiquinone oxidoreductase 51 kDa subunit	0.2075	1	1
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0143	0.0561	0.0561
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0143	0.0561	0.0561
Treponema pallidum	nitrogen fixation protein (rnfC)	0.0463	0.2122	1
Leishmania major	NADH-ubiquinone oxidoreductase, mitochondrial, putative	0.2075	1	1
Mycobacterium leprae	Probable fatty-acid-CoA synthetase FadD22 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase)	0.0143	0.0561	0.5
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0143	0.0561	0.0561
Mycobacterium ulcerans	non-ribosomal peptide synthetase	0.0143	0.0561	0.0561
Mycobacterium ulcerans	polyketide synthase Pks9	0.0143	0.0561	0.0561
Mycobacterium leprae	conserved hypothetical protein	0.0143	0.0561	0.5
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0143	0.0561	0.0561
Mycobacterium tuberculosis	Probable acyl carrier protein AcpA (ACP)	0.0143	0.0561	0.0561
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0143	0.0561	0.0561
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0143	0.0561	0.0561
Mycobacterium tuberculosis	Probable NADH dehydrogenase I (chain H) NuoH (NADH-ubiquinone oxidoreductase chain H)	0.0105	0.0375	0.0375
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0143	0.0561	1
Onchocerca volvulus	Acyl carrier protein, mitochondrial homolog	0.0143	0.0561	0.1059
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0128	0.0128
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0143	0.0561	0.0561
Brugia malayi	Kringle domain containing protein	0.0054	0.0128	0.0128
Loa Loa (eye worm)	acyl carrier protein	0.0143	0.0561	0.0561
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0143	0.0561	0.5
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0143	0.0561	0.0561
Trichomonas vaginalis	NADH-ubiquinone oxidoreductase flavoprotein, putative	0.2075	1	0.5
Mycobacterium ulcerans	membrane protein ComEA	0.0463	0.2122	0.2122
Mycobacterium ulcerans	polyketide synthase Pks13	0.0143	0.0561	0.0561
Mycobacterium ulcerans	hypothetical protein	0.0143	0.0561	0.0561
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.0143	0.0561	0.0561
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0143	0.0561	0.5
Leishmania major	acyl carrier protein, putative	0.0143	0.0561	0.0438
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0143	0.0561	0.5
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0143	0.0561	0.0561
Mycobacterium ulcerans	NADH dehydrogenase I subunit F	0.2075	1	1
Wolbachia endosymbiont of Brugia malayi	NADH dehydrogenase I subunit F	0.2075	1	1
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0143	0.0561	0.0561
Mycobacterium tuberculosis	Acyl carrier protein (ACP) MbtL	0.0143	0.0561	0.0561

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	67.135 uM	PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	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: CHEMBL1890630

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1586873