TDR Targets

Basic information

Technical information

TDR Targets ID: 1385905
Name: MLS000114600
MW: 375.445 | Formula: C17H21N5O3S
H donors: 2 H acceptors: 5 LogP: 0.94 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCCc1nnc(s1)NC(=O)NCCN1C(=O)C2C(C1=O)C1CC2C=C1
InChi: 1S/C17H21N5O3S/c1-2-3-11-20-21-17(26-11)19-16(25)18-6-7-22-14(23)12-9-4-5-10(8-9)13(12)15(22)24/h4-5,9-10,12-13H,2-3,6-8H2,1H3,(H2,18,19,21,25)
InChiKey: HREDDUDGAOUIPG-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

SMR000091955

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	survival of motor neuron 2, centromeric	Starlite/ChEMBL	No references
Homo sapiens	aldehyde dehydrogenase 1 family, member A1	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Homo sapiens	tumor protein p53	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Candida albicans	Mitochondrial aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	Aldehyde dehydrogenase, mitochondrial precursor, putative	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus granulosus	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Leishmania infantum	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus multilocularis	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Schistosoma japonicum	Retinal dehydrogenase 1, putative	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Brugia malayi	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Leishmania braziliensis	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	Aldehyde dehydrogenase X, mitochondrial precursor, putative	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma mansoni	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Neospora caninum	hypothetical protein	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus granulosus	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	Mitochondrial aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania donovani	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus multilocularis	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Schistosoma mansoni	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania mexicana	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Toxoplasma gondii	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1	aldehyde dehydrogenase 1 family, member A1	501 aa	456 aa	33.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0018	0.005	0.005
Brugia malayi	Serine/threonine-protein kinase Pim-3	0.1154	1	1
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0264	0.2202	0.4507
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0264	0.2202	0.4507
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0264	0.2202	0.4507
Echinococcus multilocularis	tumor protein p63	0.0408	0.3467	0.3467
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0073	0.0535	0.1172
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0264	0.2202	0.4507
Plasmodium vivax	casein kinase II beta chain, putative	0.0264	0.2202	0.5194
Toxoplasma gondii	CMGC kinase, CK2 family	0.0491	0.4193	1
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0018	0.005	0.005
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0269	0.2248	0.2248
Trichomonas vaginalis	CMGC family protein kinase	0.0491	0.4193	1
Toxoplasma gondii	casein kinase ii regulatory subunit protein	0.0264	0.2202	0.5194
Loa Loa (eye worm)	CMGC/CK2 protein kinase	0.0491	0.4193	0.4193
Trichomonas vaginalis	CMGC family protein kinase	0.0491	0.4193	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0286	0.2394	0.2394
Plasmodium falciparum	casein kinase II beta chain	0.0264	0.2202	0.5194
Brugia malayi	casein kinase II, putaitve	0.0077	0.0568	0.0568
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.0264	0.2202	0.2202
Toxoplasma gondii	ck2 beta subunit	0.0264	0.2202	0.5194
Loa Loa (eye worm)	CDC7 protein kinase	0.0474	0.4044	0.4044
Trichomonas vaginalis	CMGC family protein kinase	0.0491	0.4193	1
Echinococcus granulosus	tumor protein p63	0.0408	0.3467	0.3467
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0264	0.2202	0.4507
Echinococcus multilocularis	casein kinase ii subunit alpha	0.0491	0.4193	0.4193
Brugia malayi	Casein kinase II, alpha chain	0.0491	0.4193	0.4193
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0264	0.2202	0.4507
Echinococcus granulosus	proto oncogene serine:threonine protein kinase	0.1154	1	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.005	0.005
Giardia lamblia	Kinase, CDC7	0.0474	0.4044	0.959
Schistosoma mansoni	serine/threonine protein kinase	0.0474	0.4044	0.4044
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0264	0.2202	0.4507
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.005	0.005
Onchocerca volvulus		0.006	0.0416	0.0416
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0264	0.2202	0.4507
Schistosoma mansoni	casein kinase II beta subunit	0.0264	0.2202	0.2202
Echinococcus granulosus	survival motor neuron protein 1	0.0286	0.2394	0.2394
Trypanosoma brucei	Casein kinase II subunit beta, putative	0.0264	0.2202	0.5194
Trichomonas vaginalis	CMGC family protein kinase	0.0491	0.4193	1
Plasmodium vivax	casein kinase 2, alpha subunit, putative	0.0491	0.4193	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0073	0.0535	0.0535
Loa Loa (eye worm)	hypothetical protein	0.006	0.0416	0.0416
Brugia malayi	Isocitrate dehydrogenase	0.0018	0.005	0.005
Echinococcus granulosus	casein kinase ii subunit beta	0.0264	0.2202	0.2202
Leishmania major	protein kinase ck2 regulatory subunit, putative	0.0264	0.2202	0.5194
Echinococcus granulosus	CDC7 cell division cycle 7	0.0474	0.4044	0.4044
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0264	0.2202	0.4507
Trichomonas vaginalis	CMGC family protein kinase	0.0474	0.4044	0.959
Giardia lamblia	Casein kinase II beta chain	0.0264	0.2202	0.4507
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0058	0.0403	0.0403
Trichomonas vaginalis	CMGC family protein kinase	0.0491	0.4193	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0073	0.0535	0.0535
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.0535	0.5
Plasmodium falciparum	casein kinase II beta chain	0.0264	0.2202	0.5194
Echinococcus multilocularis	proto oncogene serine:threonine protein kinase	0.1154	1	1
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.0264	0.2202	0.2202
Entamoeba histolytica	casein kinase, putative	0.0491	0.4193	1
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.1154	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0264	0.2202	0.4507
Brugia malayi	isocitrate dehydrogenase	0.0018	0.005	0.005
Trichomonas vaginalis	CMGC family protein kinase	0.0491	0.4193	1
Trypanosoma cruzi	casein kinase II, putative	0.0491	0.4193	1
Trichomonas vaginalis	CMGC family protein kinase	0.0491	0.4193	1
Onchocerca volvulus		0.0058	0.0403	0.0403
Giardia lamblia	Kinase, CMGC CK2	0.0491	0.4193	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0018	0.005	0.005
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0264	0.2202	0.4507
Echinococcus multilocularis	CDC7 cell division cycle 7	0.0474	0.4044	0.4044
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0264	0.2202	0.4507
Schistosoma mansoni	hypothetical protein	0.0058	0.0403	0.0403
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0073	0.0535	0.0535
Trichomonas vaginalis	CMGC family protein kinase	0.0474	0.4044	0.959
Schistosoma mansoni	serine/threonine protein kinase	0.1154	1	1
Loa Loa (eye worm)	hypothetical protein	0.0286	0.2394	0.2394
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.0535	0.5
Trypanosoma brucei	Casein kinase II	0.0491	0.4193	1
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0073	0.0535	1
Trichomonas vaginalis	CMGC family protein kinase	0.0474	0.4044	0.959
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.1154	1	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.0018	0.005	0.005
Brugia malayi	hypothetical protein	0.0286	0.2394	0.2394
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0264	0.2202	0.4507
Brugia malayi	Csnk2b protein	0.0264	0.2202	0.2202
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0264	0.2202	0.4507
Loa Loa (eye worm)	casein kinase II	0.0077	0.0568	0.0568
Onchocerca volvulus		0.0474	0.4044	0.4044
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0264	0.2202	0.4507
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0264	0.2202	0.4507
Schistosoma mansoni	protein kinase	0.0491	0.4193	0.4193
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.0535	0.5
Trypanosoma cruzi	Casein kinase II subunit beta, putative	0.0264	0.2202	0.5194
Brugia malayi	Protein kinase domain containing protein	0.0474	0.4044	0.4044
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0264	0.2202	0.4507
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0018	0.005	0.005
Entamoeba histolytica	protein kinase domain containing protein	0.0491	0.4193	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0073	0.0535	0.1172
Echinococcus granulosus	casein kinase ii subunit alpha	0.0491	0.4193	0.4193
Leishmania major	casein kinase II, putative	0.0491	0.4193	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0073	0.0535	0.0535
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0264	0.2202	0.4507
Schistosoma mansoni	cellular tumor antigen P53	0.006	0.0416	0.0416
Echinococcus multilocularis	casein kinase ii subunit beta	0.0264	0.2202	0.2202
Plasmodium vivax	unspecified product	0.0491	0.4193	1
Onchocerca volvulus	Serine\/threonine protein kinase homolog	0.1154	1	1
Schistosoma mansoni	survival motor neuron protein	0.0058	0.0403	0.0403
Plasmodium falciparum	casein kinase 2, alpha subunit	0.0491	0.4193	1
Brugia malayi	follicle stimulating hormone receptor	0.0269	0.2248	0.2248
Trypanosoma cruzi	Casein kinase II subunit beta, putative	0.0264	0.2202	0.5194
Loa Loa (eye worm)	Csnk2b protein	0.0264	0.2202	0.2202
Plasmodium vivax	casein kinase II beta chain, putative	0.0264	0.2202	0.5194
Onchocerca volvulus		0.0474	0.4044	0.4044
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.005	0.005

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 3.1623 um	PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 7.9433 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 14.1254 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	17.7828 uM	PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709]	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
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1539878

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 1385905