TDR Targets

Basic information

Technical information

TDR Targets ID: 1067412
Name: 8-ethyl-5-oxo-2-[4-(phenylcarbamothioyl)piper azin-1-yl]pyrido[6,5-d]pyrimidine-6-carboxyli c acid
MW: 438.503 | Formula: C21H22N6O3S
H donors: 2 H acceptors: 5 LogP: 2.68 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCn1cc(C(=O)O)c(=O)c2c1nc(nc2)N1CCN(CC1)C(=S)Nc1ccccc1
InChi: 1S/C21H22N6O3S/c1-2-25-13-16(19(29)30)17(28)15-12-22-20(24-18(15)25)26-8-10-27(11-9-26)21(31)23-14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3,(H,23,31)(H,29,30)
InChiKey: ARGUMDNARGOSPU-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

8-ethyl-5-oxo-2-[4-[(phenylamino)-thioxomethyl]-1-piperazinyl]-6-pyrido[6,5-d]pyrimidinecarboxylic acid
8-ethyl-5-keto-2-[4-(phenylthiocarbamoyl)piperazin-1-yl]pyrido[6,5-d]pyrimidine-6-carboxylic acid
8-Ethyl-5-oxo-2-(4-phenylthiocarbamoyl-piperazin-1-yl)-5,8-dihydro-pyrido[2,3-d]pyrimidine-6-carboxyli c acid
MLS000777921
SMR000414315
STOCK3S-17744

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Giardia intestinalis	Putative fructose-1,6-bisphosphate aldolase	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Giardia lamblia	Fructose-bisphosphate aldolase	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Treponema pallidum	fructose-bisphosphate aldolase	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	Putative fructose-1,6-bisphosphate aldolase	323 aa	361 aa	25.8 %
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %
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 %
Candida albicans	fructose-bisphosphate aldolase	Putative fructose-1,6-bisphosphate aldolase	323 aa	358 aa	22.6 %
Mycobacterium ulcerans	fructose-bisphosphate aldolase	Putative fructose-1,6-bisphosphate aldolase	323 aa	361 aa	26.9 %
Candida albicans	fructose-bisphosphate aldolase	Putative fructose-1,6-bisphosphate aldolase	323 aa	358 aa	22.6 %
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	Putative fructose-1,6-bisphosphate aldolase	323 aa	361 aa	25.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0109	0.2123	0.3214
Giardia lamblia	Fructose-bisphosphate aldolase	0.0353	1	0.5
Brugia malayi	Excitatory amino acid transporter	0.0248	0.6604	1
Echinococcus granulosus	neutral amino acid transporter A	0.0248	0.6604	1
Echinococcus multilocularis	sodium:dicarboxylate symporter	0.0248	0.6604	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0098	0.1771	0.2681
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0289	0.0411
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0109	0.2123	0.1462
Onchocerca volvulus	Excitatory amino acid transporter homolog	0.0248	0.6604	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	1	0.5
Schistosoma mansoni	solute carrier family 1 (glial high affinity glutamate transporter	0.0248	0.6604	1
Chlamydia trachomatis	glutamate symporter	0.0248	0.6604	1
Echinococcus multilocularis	neutral amino acid transporter excitatory amino acid transporter	0.011	0.2158	0.3248
Echinococcus granulosus	neutral amino acid transporter	0.0248	0.6604	1
Loa Loa (eye worm)	excitatory amino acid transporter	0.0248	0.6604	1
Wolbachia endosymbiont of Brugia malayi	Na+/H+-dicarboxylate symporter	0.0248	0.6604	0.5
Echinococcus granulosus	Excitatory amino acid transporter	0.0248	0.6604	1
Toxoplasma gondii	thioredoxin reductase	0.0043	0	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.0109	0.2123	0.3214
Plasmodium vivax	thioredoxin reductase, putative	0.0043	0	0.5
Trypanosoma brucei	trypanothione reductase	0.0043	0	0.5
Treponema pallidum	fructose-bisphosphate aldolase	0.0353	1	1
Echinococcus multilocularis	excitatory amino acid transporter 2	0.0248	0.6604	1
Mycobacterium tuberculosis	Probable C4-dicarboxylate-transport transmembrane protein DctA	0.0248	0.6604	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0109	0.2123	0.3214
Schistosoma mansoni	sodium/dicarboxylate symporter-related	0.011	0.2158	0.2959
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0098	0.1771	0.2681
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0052	0.0289	0.0438
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0172	0.4178	0.6327
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	1	0.5
Schistosoma mansoni	sodium/dicarboxylate symporter-related	0.011	0.2158	0.2959
Echinococcus multilocularis	neutral amino acid transporter excitatory amino acid transporter	0.0248	0.6604	1
Echinococcus multilocularis	Excitatory amino acid transporter	0.0248	0.6604	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0052	0.0289	0.0438
Echinococcus multilocularis	sodium:dicarboxylate symporter	0.011	0.2158	0.3248
Leishmania major	trypanothione reductase	0.0043	0	0.5
Echinococcus granulosus	neutral amino acid transporter A	0.0248	0.6604	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	1	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	1	0.5
Plasmodium falciparum	thioredoxin reductase	0.0043	0	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	1	0.5
Echinococcus multilocularis	neutral amino acid transporter A	0.0248	0.6604	1
Mycobacterium tuberculosis	Probable reductase	0.0098	0.1771	0.2681
Trypanosoma cruzi	trypanothione reductase, putative	0.0043	0	0.5
Plasmodium vivax	glutathione reductase, putative	0.0043	0	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	1	0.5
Mycobacterium tuberculosis	Probable dehydrogenase	0.0098	0.1771	0.2681
Echinococcus multilocularis	geminin	0.0205	0.5217	0.7894
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0172	0.4178	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0289	0.0411
Echinococcus multilocularis	neutral amino acid transporter A	0.0248	0.6604	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0289	0.0411
Echinococcus multilocularis	Excitatory amino acid transporter	0.0248	0.6604	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0289	0.0411
Echinococcus granulosus	excitatory amino acid transporter 3	0.0248	0.6604	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	1	0.5
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0098	0.1771	0.2681
Echinococcus multilocularis	excitatory amino acid transporter 3	0.0248	0.6604	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	1	0.5
Echinococcus granulosus	excitatory amino acid transporter 2	0.0248	0.6604	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0353	1	0.5
Echinococcus granulosus	Excitatory amino acid transporter	0.0248	0.6604	1
Echinococcus multilocularis	excitatory amino acid transporter 2	0.0248	0.6604	1
Echinococcus granulosus	excitatory amino acid transporter 2	0.0248	0.6604	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0098	0.1771	0.2681
Schistosoma mansoni	hypothetical protein	0.0205	0.5217	0.7803
Echinococcus granulosus	sodium:dicarboxylate symporter	0.0248	0.6604	1
Schistosoma mansoni	hypothetical protein	0.0205	0.5217	0.7803
Plasmodium falciparum	glutathione reductase	0.0043	0	0.5
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0172	0.4178	1
Echinococcus granulosus	geminin	0.0205	0.5217	0.7894
Echinococcus multilocularis	neutral amino acid transporter A	0.0248	0.6604	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 56.4 %	Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as FS3 substrate hydrolysis at 10 uM by FRET assay	ChEMBL.	20041668
Potency (functional)	0.1158 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	0.1169 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	0.1651 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	0.4611 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)	= 2.2387 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 19.9054 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]	ChEMBL.	No reference
Potency (functional)	29.081 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (binding)	= 100 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	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: CHEMBL570351

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 1067412