TDR Targets

Basic information

Technical information

TDR Targets ID: 1368045
Name: SMR000038590
MW: 255.315 | Formula: C15H17N3O
H donors: 0 H acceptors: 2 LogP: 2.62 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1c2nc(C)cc(n2c2c1CC(C)(C)OC2)C
InChi: 1S/C15H17N3O/c1-9-5-10(2)18-13-8-19-15(3,4)6-11(13)12(7-16)14(18)17-9/h5H,6,8H2,1-4H3
InChiKey: ZTHCFLNBWBCBQX-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

STOCK1S-09713
ZINC00494235
Oprea1_167312
MLS000071358

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	aldehyde dehydrogenase 1 family, member A1	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium ulcerans	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
Leishmania mexicana	aldehyde dehydrogenase, mitochondrial precursor	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
Schistosoma japonicum	ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative	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 braziliensis	aldehyde dehydrogenase, mitochondrial precursor	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
Schistosoma mansoni	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma mansoni	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
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	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
Candida albicans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	Retinal dehydrogenase 1, putative	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
Candida albicans	Mitochondrial 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
Schistosoma japonicum	Aldehyde dehydrogenase X, mitochondrial precursor, putative	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
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania infantum	aldehyde dehydrogenase, mitochondrial precursor	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
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
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 multilocularis	thioredoxin glutathione reductase	0.0052	0.17	0.0744
Entamoeba histolytica	CAAX prenyl protease family	0.0101	0.4356	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0132	0.6049	1
Chlamydia trachomatis	hypothetical protein	0.0021	0	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.1607	0.0756
Loa Loa (eye worm)	hypothetical protein	0.0104	0.4512	0.4582
Mycobacterium tuberculosis	Probable oxidoreductase	0.0132	0.6049	1
Schistosoma mansoni	family U48 unassigned peptidase (U48 family)	0.0101	0.4356	0.3706
Toxoplasma gondii	thioredoxin reductase	0.0052	0.17	0.595
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.1607	0.0641
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1607	0.0641
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.2143	0.1461
Trypanosoma cruzi	CAAX prenyl protease 2, putative	0.0101	0.4356	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1607	0.0641
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1106	0.0097
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0104	0.4512	0.388
Mycobacterium tuberculosis	Probable dehydrogenase	0.0119	0.5328	0.8808
Leishmania major	CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48)	0.0101	0.4356	1
Loa Loa (eye worm)	hypothetical protein	0.0104	0.4512	0.4582
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.1607	0.0641
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0119	0.5328	0.8808
Plasmodium falciparum	glutathione reductase	0.0052	0.17	1
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.004	0.1033	0.3616
Toxoplasma gondii	aldehyde dehydrogenase	0.0073	0.2857	1
Brugia malayi	CAAX amino terminal protease family protein	0.0101	0.4356	0.4376
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Echinococcus multilocularis	CAAX prenyl protease 2	0.0101	0.4356	0.3706
Trypanosoma cruzi	trypanothione reductase, putative	0.0052	0.17	0.2007
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0119	0.5328	0.8808
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0073	0.2857	0.5488
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.2857	1
Plasmodium vivax	thioredoxin reductase, putative	0.0052	0.17	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0119	0.5328	0.8808
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0132	0.6049	1
Brugia malayi	glutathione reductase	0.0052	0.17	0.0878
Trypanosoma cruzi	peptidase with unknown catalytic mechanism (family U48)	0.0101	0.4356	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.2143	0.1461
Leishmania major	trypanothione reductase	0.0052	0.17	0.2007
Plasmodium falciparum	thioredoxin reductase	0.0052	0.17	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0132	0.6049	1
Loa Loa (eye worm)	glutathione reductase	0.0052	0.17	0.0878
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.1106	0.0097
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0179	0.8627	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0073	0.2857	0.2034
Brugia malayi	Thioredoxin reductase	0.0052	0.17	0.0878
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.2143	0.1461
Schistosoma mansoni	hypothetical protein	0.0041	0.1106	0.0082
Echinococcus granulosus	CAAX prenyl protease 2	0.0101	0.4356	0.3706
Schistosoma mansoni	aldehyde dehydrogenase	0.0073	0.2857	0.2034
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0179	0.8627	0.8468
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0104	0.4512	0.388
Loa Loa (eye worm)	transcription factor SMAD2	0.0131	0.6019	0.6566
Schistosoma mansoni	aldehyde dehydrogenase	0.0073	0.2857	0.2034
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.1607	0.0641
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0119	0.5328	0.8808
Onchocerca volvulus		0.0104	0.4512	0.9988
Schistosoma mansoni	alpha-glucosidase	0.0154	0.7268	0.6953
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0073	0.2857	0.2034
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1607	0.0641
Trypanosoma brucei	CAAX amino terminal protease, putative	0.0101	0.4356	1
Mycobacterium tuberculosis	Probable reductase	0.0119	0.5328	0.8808
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.1607	0.0756
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.2857	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.1607	0.0641
Treponema pallidum	hypothetical protein	0.0021	0	0.5
Giardia lamblia	Hypothetical protein	0.0101	0.4356	0.5
Onchocerca volvulus		0.0104	0.4512	1
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.004	0.1033	0.2371
Schistosoma mansoni	family U48 unassigned peptidase (U48 family)	0.0101	0.4356	0.3706
Loa Loa (eye worm)	thioredoxin reductase	0.0052	0.17	0.0878
Echinococcus granulosus	thioredoxin glutathione reductase	0.0052	0.17	0.0744
Loa Loa (eye worm)	hypothetical protein	0.0101	0.4356	0.4376
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0052	0.17	0.281
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.004	0.1033	0.2371
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0179	0.8627	0.8468
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.2857	1
Trichomonas vaginalis	Clan U, family U48, CaaX prenyl peptidase 2-like	0.0101	0.4356	1
Brugia malayi	Trypsin family protein	0.0104	0.4512	0.4582
Loa Loa (eye worm)	MH2 domain-containing protein	0.0131	0.6019	0.6566
Schistosoma mansoni	alpha-glucosidase	0.0154	0.7268	0.6953
Brugia malayi	MH2 domain containing protein	0.0131	0.6019	0.6566
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0073	0.2857	0.4722
Plasmodium vivax	glutathione reductase, putative	0.0052	0.17	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0179	0.8627	1
Trypanosoma brucei	trypanothione reductase	0.0052	0.17	0.2007
Echinococcus multilocularis	geminin	0.0205	1	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.2143	0.1461
Echinococcus granulosus	lysosomal alpha glucosidase	0.0179	0.8627	0.8468

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.2818 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	4.1095 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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)	25.1189 uM	PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (binding)	39.8107 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	112.2018 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL1498061

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 1368045